 Entering Link 1 = C:\G09W\l1.exe PID=      2432.
  
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                  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
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 Cite this work as:
 Gaussian 09, Revision A.02,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
 
 ******************************************
 Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                23-Feb-2022 
 ******************************************
 %chk=C:\Users\Alejandro Morales\Desktop\Ligands Covid\Ligandos paper 2\Ganciclov
 ir.chk
 ---------------------------
 # opt am1 geom=connectivity
 ---------------------------
 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
 4/35=1/1;
 5/5=2,35=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
 4/5=5,16=3,35=1/1;
 5/5=2,35=1,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------
 Molecule Name
 -------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 O                     1.959     0.4268    0.3695 
 O                     2.5528   -2.18      1.0887 
 O                     5.4694    0.3469   -0.6055 
 O                    -4.4889    0.6772    0.6554 
 N                    -0.1131    1.2201   -0.3308 
 N                    -1.9859    2.2447    0.3361 
 N                    -0.9124   -1.0517   -0.5738 
 N                    -3.2394   -1.1774   -0.0175 
 N                    -2.0574   -3.1002   -0.6873 
 C                     3.1756   -0.1686   -0.0607 
 C                     1.2691    1.0517   -0.7091 
 C                    -1.0768    0.2566   -0.278 
 C                    -2.2103    0.9151    0.1332 
 C                     3.5845   -1.2051    0.9778 
 C                     4.2305    0.9225   -0.2044 
 C                    -0.7085    2.3988    0.0472 
 C                    -3.4319    0.176     0.2941 
 C                    -2.0163   -1.7535   -0.435 
 H                     3.0284   -0.6977   -1.0114 
 H                     1.2842    0.4438   -1.621 
 H                     1.6949    2.0386   -0.915 
 H                     3.7079   -0.7438    1.9634 
 H                     4.5118   -1.7144    0.6985 
 H                     4.3751    1.4563    0.7416 
 H                     3.9409    1.6612   -0.9579 
 H                    -0.1636    3.332     0.094 
 H                    -4.0432   -1.7934    0.0631 
 H                     2.8391   -2.8225    1.7601 
 H                     6.1105    1.0742   -0.6792 
 H                    -1.2307   -3.6028   -0.9915 
 H                    -2.9132   -3.6331   -0.5776 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,10)                 1.4212         estimate D2E/DX2                !
 ! R2    R(1,11)                 1.4247         estimate D2E/DX2                !
 ! R3    R(2,14)                 1.4238         estimate D2E/DX2                !
 ! R4    R(2,28)                 0.9724         estimate D2E/DX2                !
 ! R5    R(3,15)                 1.4238         estimate D2E/DX2                !
 ! R6    R(3,29)                 0.9723         estimate D2E/DX2                !
 ! R7    R(4,17)                 1.2243         estimate D2E/DX2                !
 ! R8    R(5,11)                 1.4429         estimate D2E/DX2                !
 ! R9    R(5,12)                 1.3638         estimate D2E/DX2                !
 ! R10   R(5,16)                 1.3736         estimate D2E/DX2                !
 ! R11   R(6,13)                 1.3636         estimate D2E/DX2                !
 ! R12   R(6,16)                 1.3187         estimate D2E/DX2                !
 ! R13   R(7,12)                 1.3514         estimate D2E/DX2                !
 ! R14   R(7,18)                 1.3154         estimate D2E/DX2                !
 ! R15   R(8,17)                 1.4021         estimate D2E/DX2                !
 ! R16   R(8,18)                 1.415          estimate D2E/DX2                !
 ! R17   R(8,27)                 1.0159         estimate D2E/DX2                !
 ! R18   R(9,18)                 1.3707         estimate D2E/DX2                !
 ! R19   R(9,30)                 1.0142         estimate D2E/DX2                !
 ! R20   R(9,31)                 1.0141         estimate D2E/DX2                !
 ! R21   R(10,14)                1.5232         estimate D2E/DX2                !
 ! R22   R(10,15)                1.5245         estimate D2E/DX2                !
 ! R23   R(10,19)                1.0979         estimate D2E/DX2                !
 ! R24   R(11,20)                1.0961         estimate D2E/DX2                !
 ! R25   R(11,21)                1.0944         estimate D2E/DX2                !
 ! R26   R(12,13)                1.3739         estimate D2E/DX2                !
 ! R27   R(13,17)                1.4368         estimate D2E/DX2                !
 ! R28   R(14,22)                1.0952         estimate D2E/DX2                !
 ! R29   R(14,23)                1.0942         estimate D2E/DX2                !
 ! R30   R(14,24)                2.7864         estimate D2E/DX2                !
 ! R31   R(15,22)                2.7837         estimate D2E/DX2                !
 ! R32   R(15,24)                1.0958         estimate D2E/DX2                !
 ! R33   R(15,25)                1.0942         estimate D2E/DX2                !
 ! R34   R(16,26)                1.0817         estimate D2E/DX2                !
 ! A1    A(10,1,11)            111.6615         estimate D2E/DX2                !
 ! A2    A(14,2,28)            107.0292         estimate D2E/DX2                !
 ! A3    A(15,3,29)            107.0192         estimate D2E/DX2                !
 ! A4    A(11,5,12)            127.2015         estimate D2E/DX2                !
 ! A5    A(11,5,16)            125.9822         estimate D2E/DX2                !
 ! A6    A(12,5,16)            106.8163         estimate D2E/DX2                !
 ! A7    A(13,6,16)            103.9314         estimate D2E/DX2                !
 ! A8    A(12,7,18)            113.0368         estimate D2E/DX2                !
 ! A9    A(17,8,18)            125.2578         estimate D2E/DX2                !
 ! A10   A(17,8,27)            117.3253         estimate D2E/DX2                !
 ! A11   A(18,8,27)            117.4168         estimate D2E/DX2                !
 ! A12   A(18,9,30)            121.1742         estimate D2E/DX2                !
 ! A13   A(18,9,31)            121.4438         estimate D2E/DX2                !
 ! A14   A(30,9,31)            117.382          estimate D2E/DX2                !
 ! A15   A(1,10,14)            107.9701         estimate D2E/DX2                !
 ! A16   A(1,10,15)            108.7269         estimate D2E/DX2                !
 ! A17   A(1,10,19)            110.441          estimate D2E/DX2                !
 ! A18   A(14,10,15)           111.4416         estimate D2E/DX2                !
 ! A19   A(14,10,19)           107.3637         estimate D2E/DX2                !
 ! A20   A(15,10,19)           110.859          estimate D2E/DX2                !
 ! A21   A(1,11,5)             108.4555         estimate D2E/DX2                !
 ! A22   A(1,11,20)            112.3291         estimate D2E/DX2                !
 ! A23   A(1,11,21)            110.4607         estimate D2E/DX2                !
 ! A24   A(5,11,20)            107.221          estimate D2E/DX2                !
 ! A25   A(5,11,21)            108.469          estimate D2E/DX2                !
 ! A26   A(20,11,21)           109.7711         estimate D2E/DX2                !
 ! A27   A(5,12,7)             126.125          estimate D2E/DX2                !
 ! A28   A(5,12,13)            104.8313         estimate D2E/DX2                !
 ! A29   A(7,12,13)            129.0437         estimate D2E/DX2                !
 ! A30   A(6,13,12)            112.0934         estimate D2E/DX2                !
 ! A31   A(6,13,17)            128.6698         estimate D2E/DX2                !
 ! A32   A(12,13,17)           119.2368         estimate D2E/DX2                !
 ! A33   A(2,14,10)            108.9372         estimate D2E/DX2                !
 ! A34   A(2,14,22)            107.4553         estimate D2E/DX2                !
 ! A35   A(2,14,23)            108.3769         estimate D2E/DX2                !
 ! A36   A(2,14,24)            150.0227         estimate D2E/DX2                !
 ! A37   A(10,14,22)           110.9286         estimate D2E/DX2                !
 ! A38   A(10,14,23)           111.7286         estimate D2E/DX2                !
 ! A39   A(10,14,24)            50.8319         estimate D2E/DX2                !
 ! A40   A(22,14,23)           109.2856         estimate D2E/DX2                !
 ! A41   A(22,14,24)            69.0227         estimate D2E/DX2                !
 ! A42   A(23,14,24)           100.5143         estimate D2E/DX2                !
 ! A43   A(3,15,10)            109.8366         estimate D2E/DX2                !
 ! A44   A(3,15,22)             98.0912         estimate D2E/DX2                !
 ! A45   A(3,15,24)            108.9852         estimate D2E/DX2                !
 ! A46   A(3,15,25)            108.013          estimate D2E/DX2                !
 ! A47   A(10,15,22)            50.8209         estimate D2E/DX2                !
 ! A48   A(10,15,24)           111.0139         estimate D2E/DX2                !
 ! A49   A(10,15,25)           111.4048         estimate D2E/DX2                !
 ! A50   A(22,15,24)            69.1499         estimate D2E/DX2                !
 ! A51   A(22,15,25)           152.9588         estimate D2E/DX2                !
 ! A52   A(24,15,25)           107.4906         estimate D2E/DX2                !
 ! A53   A(5,16,6)             112.3277         estimate D2E/DX2                !
 ! A54   A(5,16,26)            122.2688         estimate D2E/DX2                !
 ! A55   A(6,16,26)            125.4035         estimate D2E/DX2                !
 ! A56   A(4,17,8)             125.3989         estimate D2E/DX2                !
 ! A57   A(4,17,13)            123.8126         estimate D2E/DX2                !
 ! A58   A(8,17,13)            110.7885         estimate D2E/DX2                !
 ! A59   A(7,18,8)             122.6364         estimate D2E/DX2                !
 ! A60   A(7,18,9)             121.9981         estimate D2E/DX2                !
 ! A61   A(8,18,9)             115.3655         estimate D2E/DX2                !
 ! A62   A(14,22,15)            64.6885         estimate D2E/DX2                !
 ! A63   A(14,24,15)            64.5613         estimate D2E/DX2                !
 ! D1    D(11,1,10,14)        -160.0045         estimate D2E/DX2                !
 ! D2    D(11,1,10,15)          78.9488         estimate D2E/DX2                !
 ! D3    D(11,1,10,19)         -42.8939         estimate D2E/DX2                !
 ! D4    D(10,1,11,5)          160.5869         estimate D2E/DX2                !
 ! D5    D(10,1,11,20)          42.2612         estimate D2E/DX2                !
 ! D6    D(10,1,11,21)         -80.6642         estimate D2E/DX2                !
 ! D7    D(28,2,14,10)        -179.6654         estimate D2E/DX2                !
 ! D8    D(28,2,14,22)         -59.4164         estimate D2E/DX2                !
 ! D9    D(28,2,14,23)          58.5715         estimate D2E/DX2                !
 ! D10   D(28,2,14,24)        -137.5316         estimate D2E/DX2                !
 ! D11   D(29,3,15,10)        -179.6689         estimate D2E/DX2                !
 ! D12   D(29,3,15,22)        -128.5028         estimate D2E/DX2                !
 ! D13   D(29,3,15,24)         -57.8489         estimate D2E/DX2                !
 ! D14   D(29,3,15,25)          58.6443         estimate D2E/DX2                !
 ! D15   D(12,5,11,1)          -75.5598         estimate D2E/DX2                !
 ! D16   D(12,5,11,20)          45.958          estimate D2E/DX2                !
 ! D17   D(12,5,11,21)         164.4406         estimate D2E/DX2                !
 ! D18   D(16,5,11,1)          104.4816         estimate D2E/DX2                !
 ! D19   D(16,5,11,20)        -134.0005         estimate D2E/DX2                !
 ! D20   D(16,5,11,21)         -15.5179         estimate D2E/DX2                !
 ! D21   D(11,5,12,7)            0.0312         estimate D2E/DX2                !
 ! D22   D(11,5,12,13)        -179.9754         estimate D2E/DX2                !
 ! D23   D(16,5,12,7)          179.9962         estimate D2E/DX2                !
 ! D24   D(16,5,12,13)          -0.0105         estimate D2E/DX2                !
 ! D25   D(11,5,16,6)          179.9775         estimate D2E/DX2                !
 ! D26   D(11,5,16,26)          -0.0962         estimate D2E/DX2                !
 ! D27   D(12,5,16,6)            0.012          estimate D2E/DX2                !
 ! D28   D(12,5,16,26)         179.9383         estimate D2E/DX2                !
 ! D29   D(16,6,13,12)           0.0008         estimate D2E/DX2                !
 ! D30   D(16,6,13,17)        -179.9928         estimate D2E/DX2                !
 ! D31   D(13,6,16,5)           -0.0078         estimate D2E/DX2                !
 ! D32   D(13,6,16,26)        -179.9313         estimate D2E/DX2                !
 ! D33   D(18,7,12,5)          179.9974         estimate D2E/DX2                !
 ! D34   D(18,7,12,13)           0.0057         estimate D2E/DX2                !
 ! D35   D(12,7,18,8)           -0.0045         estimate D2E/DX2                !
 ! D36   D(12,7,18,9)          179.9858         estimate D2E/DX2                !
 ! D37   D(18,8,17,4)          179.9917         estimate D2E/DX2                !
 ! D38   D(18,8,17,13)          -0.0048         estimate D2E/DX2                !
 ! D39   D(27,8,17,4)           -0.0026         estimate D2E/DX2                !
 ! D40   D(27,8,17,13)        -179.999          estimate D2E/DX2                !
 ! D41   D(17,8,18,7)            0.0049         estimate D2E/DX2                !
 ! D42   D(17,8,18,9)         -179.986          estimate D2E/DX2                !
 ! D43   D(27,8,18,7)          179.9992         estimate D2E/DX2                !
 ! D44   D(27,8,18,9)            0.0082         estimate D2E/DX2                !
 ! D45   D(30,9,18,7)            0.0129         estimate D2E/DX2                !
 ! D46   D(30,9,18,8)         -179.9961         estimate D2E/DX2                !
 ! D47   D(31,9,18,7)         -179.9948         estimate D2E/DX2                !
 ! D48   D(31,9,18,8)           -0.0038         estimate D2E/DX2                !
 ! D49   D(1,10,14,2)           59.4625         estimate D2E/DX2                !
 ! D50   D(1,10,14,22)         -58.6198         estimate D2E/DX2                !
 ! D51   D(1,10,14,23)         179.1676         estimate D2E/DX2                !
 ! D52   D(1,10,14,24)         -94.9205         estimate D2E/DX2                !
 ! D53   D(15,10,14,2)         178.8031         estimate D2E/DX2                !
 ! D54   D(15,10,14,22)         60.7208         estimate D2E/DX2                !
 ! D55   D(15,10,14,23)        -61.4918         estimate D2E/DX2                !
 ! D56   D(15,10,14,24)         24.4201         estimate D2E/DX2                !
 ! D57   D(19,10,14,2)         -59.6221         estimate D2E/DX2                !
 ! D58   D(19,10,14,22)       -177.7044         estimate D2E/DX2                !
 ! D59   D(19,10,14,23)         60.083          estimate D2E/DX2                !
 ! D60   D(19,10,14,24)        145.9949         estimate D2E/DX2                !
 ! D61   D(1,10,15,3)          178.6705         estimate D2E/DX2                !
 ! D62   D(1,10,15,22)          94.4657         estimate D2E/DX2                !
 ! D63   D(1,10,15,24)          58.0692         estimate D2E/DX2                !
 ! D64   D(1,10,15,25)         -61.6925         estimate D2E/DX2                !
 ! D65   D(14,10,15,3)          59.7806         estimate D2E/DX2                !
 ! D66   D(14,10,15,22)        -24.4242         estimate D2E/DX2                !
 ! D67   D(14,10,15,24)        -60.8207         estimate D2E/DX2                !
 ! D68   D(14,10,15,25)        179.4176         estimate D2E/DX2                !
 ! D69   D(19,10,15,3)         -59.7416         estimate D2E/DX2                !
 ! D70   D(19,10,15,22)       -143.9464         estimate D2E/DX2                !
 ! D71   D(19,10,15,24)        179.6571         estimate D2E/DX2                !
 ! D72   D(19,10,15,25)         59.8953         estimate D2E/DX2                !
 ! D73   D(5,12,13,6)            0.0063         estimate D2E/DX2                !
 ! D74   D(5,12,13,17)        -179.9995         estimate D2E/DX2                !
 ! D75   D(7,12,13,6)          179.9994         estimate D2E/DX2                !
 ! D76   D(7,12,13,17)          -0.0064         estimate D2E/DX2                !
 ! D77   D(6,13,17,4)            0.0018         estimate D2E/DX2                !
 ! D78   D(6,13,17,8)          179.9983         estimate D2E/DX2                !
 ! D79   D(12,13,17,4)        -179.9914         estimate D2E/DX2                !
 ! D80   D(12,13,17,8)           0.0051         estimate D2E/DX2                !
 ! D81   D(2,14,22,15)        -148.4394         estimate D2E/DX2                !
 ! D82   D(10,14,22,15)        -29.461          estimate D2E/DX2                !
 ! D83   D(23,14,22,15)         94.1632         estimate D2E/DX2                !
 ! D84   D(24,14,22,15)         -0.017          estimate D2E/DX2                !
 ! D85   D(2,14,24,15)         -91.289          estimate D2E/DX2                !
 ! D86   D(10,14,24,15)        -36.3575         estimate D2E/DX2                !
 ! D87   D(22,14,24,15)        179.9568         estimate D2E/DX2                !
 ! D88   D(23,14,24,15)         73.1826         estimate D2E/DX2                !
 ! D89   D(3,15,22,14)         -72.7371         estimate D2E/DX2                !
 ! D90   D(10,15,22,14)         36.3072         estimate D2E/DX2                !
 ! D91   D(24,15,22,14)        179.9569         estimate D2E/DX2                !
 ! D92   D(25,15,22,14)         92.1779         estimate D2E/DX2                !
 ! D93   D(3,15,24,14)         -91.6354         estimate D2E/DX2                !
 ! D94   D(10,15,24,14)         29.4681         estimate D2E/DX2                !
 ! D95   D(22,15,24,14)         -0.017          estimate D2E/DX2                !
 ! D96   D(25,15,24,14)        151.5382         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run= 186 maximum allowed number of steps= 186.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        1.959000    0.426800    0.369500
      2          8           0        2.552800   -2.180000    1.088700
      3          8           0        5.469400    0.346900   -0.605500
      4          8           0       -4.488900    0.677200    0.655400
      5          7           0       -0.113100    1.220100   -0.330800
      6          7           0       -1.985900    2.244700    0.336100
      7          7           0       -0.912400   -1.051700   -0.573800
      8          7           0       -3.239400   -1.177400   -0.017500
      9          7           0       -2.057400   -3.100200   -0.687300
     10          6           0        3.175600   -0.168600   -0.060700
     11          6           0        1.269100    1.051700   -0.709100
     12          6           0       -1.076800    0.256600   -0.278000
     13          6           0       -2.210300    0.915100    0.133200
     14          6           0        3.584500   -1.205100    0.977800
     15          6           0        4.230500    0.922500   -0.204400
     16          6           0       -0.708500    2.398800    0.047200
     17          6           0       -3.431900    0.176000    0.294100
     18          6           0       -2.016300   -1.753500   -0.435000
     19          1           0        3.028400   -0.697700   -1.011400
     20          1           0        1.284200    0.443800   -1.621000
     21          1           0        1.694900    2.038600   -0.915000
     22          1           0        3.707900   -0.743800    1.963400
     23          1           0        4.511800   -1.714400    0.698500
     24          1           0        4.375100    1.456300    0.741600
     25          1           0        3.940900    1.661200   -0.957900
     26          1           0       -0.163600    3.332000    0.094000
     27          1           0       -4.043200   -1.793400    0.063100
     28          1           0        2.839100   -2.822500    1.760100
     29          1           0        6.110500    1.074200   -0.679200
     30          1           0       -1.230700   -3.602800   -0.991500
     31          1           0       -2.913200   -3.633100   -0.577600
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.768619   0.000000
     3  O    3.644162   4.214510   0.000000
     4  O    6.459091   7.611628  10.043242   0.000000
     5  N    2.326659   4.547822   5.657053   4.518291   0.000000
     6  N    4.343744   6.383116   7.750468   2.970525   2.236502
     7  N    3.364627   4.005568   6.533334   4.158291   2.420538
     8  N    5.454043   5.981510   8.860724   2.335291   3.952204
     9  N    5.448672   5.025424   8.279004   4.688687   4.751041
    10  C    1.421158   2.398902   2.413310   7.744207   3.580082
    11  C    1.424725   3.914570   4.260281   5.929306   1.442895
    12  C    3.108747   4.580271   6.555009   3.562382   1.363759
    13  C    4.204443   5.760186   7.736040   2.349746   2.169463
    14  C    2.382305   1.423774   2.910050   8.296191   4.611537
    15  C    2.394743   3.756633   1.423752   8.765122   4.355617
    16  C    3.332899   5.717185   6.542382   4.198242   1.373579
    17  C    5.397258   6.480645   8.948275   1.224332   3.534838
    18  C    4.604773   4.835312   7.776661   3.634697   3.532043
    19  H    2.077258   2.614159   2.685968   7.821660   3.743020
    20  H    2.101841   3.979466   4.307729   6.210085   2.054192
    21  H    2.077881   4.748409   4.147829   6.523722   2.068839
    22  H    2.639976   2.040105   3.300266   8.421261   4.870349
    23  H    3.348099   2.051029   2.620376   9.313120   5.573190
    24  H    2.652521   4.082148   2.059840   8.898591   4.620581
    25  H    2.685826   4.568393   2.046432   8.639012   4.125862
    26  H    3.608534   6.224982   6.413331   5.106011   2.154792
    27  H    6.406994   6.686444   9.773304   2.579405   4.968101
    28  H    3.642293   0.972395   4.749699   8.195599   5.424939
    29  H    4.330572   5.135418   0.972320  10.690465   6.235051
    30  H    5.316407   4.546038   7.787199   5.625526   4.994589
    31  H    6.412341   5.896203   9.279502   4.752032   5.608478
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.584212   0.000000
     8  N    3.661566   2.395871   0.000000
     9  N    5.442464   2.349523   2.354340   0.000000
    10  C    5.711615   4.213654   6.493979   6.030854   0.000000
    11  C    3.620872   3.033404   5.076787   5.320183   2.354633
    12  C    2.270710   1.351360   2.607883   3.520967   4.279126
    13  C    1.363583   2.460223   2.336731   4.101126   5.497265
    14  C    6.583484   4.759528   6.896158   6.180210   1.523159
    15  C    6.378400   5.521172   7.761696   7.480173   1.524455
    16  C    1.318697   3.511861   4.381649   5.709468   4.657190
    17  C    2.524322   2.934004   1.402085   3.685903   6.625986
    18  C    4.071992   1.315441   1.414981   1.370746   5.441308
    19  H    5.967971   3.980793   6.364218   5.634040   1.097928
    20  H    4.215096   2.856256   5.065813   4.959639   2.527244
    21  H    3.893073   4.057633   5.957808   6.367014   2.791780
    22  H    6.633144   5.280091   7.237192   6.768864   2.170525
    23  H    7.617474   5.610692   7.802700   6.855310   2.179751
    24  H    6.422486   5.998166   8.092788   8.011274   2.173197
    25  H    6.094413   5.573319   7.778092   7.663143   2.176883
    26  H    2.135793   4.497053   5.459640   6.750563   4.840288
    27  H    4.540183   3.279889   1.015897   2.492835   7.400431
    28  H    7.140372   4.759892   6.543270   5.481113   3.236005
    29  H    8.243337   7.338371   9.639926   9.172801   3.246649
    30  H    6.043683   2.604592   3.296379   1.014188   5.663532
    31  H    6.020238   3.266013   2.539799   1.014106   7.024488
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.514215   0.000000
    13  C    3.582507   1.373874   0.000000
    14  C    3.646897   5.043939   6.228026   0.000000
    15  C    3.006876   5.349418   6.449646   2.518252   0.000000
    16  C    2.509496   2.197822   2.112857   5.681898   5.161055
    17  C    4.885966   2.424931   1.436824   7.183645   7.714800
    18  C    4.328756   2.224368   2.735309   5.802216   6.799755
    19  H    2.499384   4.277994   5.599572   2.126880   2.172865
    20  H    1.096053   2.722685   3.938384   3.842397   3.304027
    21  H    1.094382   3.356131   4.196613   4.204149   2.860052
    22  H    4.039037   5.377549   6.413008   1.095186   2.783707
    23  H    4.488625   6.005901   7.240198   1.094203   2.801357
    24  H    3.451879   5.674687   6.635551   2.786376   1.095795
    25  H    2.751710   5.254758   6.291616   3.477015   1.094216
    26  H    2.810225   3.229614   3.167321   5.951019   5.020244
    27  H    6.075477   3.621930   3.271148   7.704841   8.712163
    28  H    4.855026   5.382284   6.489445   1.945147   4.451997
    29  H    4.841545   7.244771   8.361879   3.784380   1.944954
    30  H    5.290852   3.927816   4.757729   5.728286   7.136005
    31  H    6.281423   4.311832   4.656762   7.108766   8.480874
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.524019   0.000000
    18  C    4.380006   2.501696   0.000000
    19  H    4.967229   6.648546   5.186130   0.000000
    20  H    3.252041   5.097149   4.138602   2.171835   0.000000
    21  H    2.613791   5.587064   5.327610   3.045464   1.791786
    22  H    5.749117   7.389813   6.287947   3.051767   4.486941
    23  H    6.677884   8.175544   6.625892   2.481514   4.522755
    24  H    5.216655   7.923930   7.248255   3.086475   4.020037
    25  H    4.813647   7.624402   6.886351   2.529808   2.996635
    26  H    1.081651   4.547764   5.438258   5.258256   3.657738
    27  H    5.356773   2.074990   2.087587   7.236203   6.018509
    28  H    6.540754   7.103914   5.434716   3.497402   4.951592
    29  H    6.984338   9.633871   8.608159   3.570620   4.957576
    30  H    6.113166   4.558221   2.084891   5.155573   4.805826
    31  H    6.452511   3.941846   2.087501   6.641338   5.943733
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.480971   0.000000
    23  H    4.962189   1.785579   0.000000
    24  H    3.204196   2.603534   3.173938   0.000000
    25  H    2.277891   3.791083   3.803191   1.766016   0.000000
    26  H    2.478908   5.924130   6.905863   4.953527   4.554666
    27  H    6.968981   8.049370   8.578928   9.049237   8.759141
    28  H    5.665302   2.262109   2.269979   4.658838   5.357710
    29  H    4.525836   4.007611   3.497169   2.275145   2.264819
    30  H    6.355343   6.426125   6.276819   7.747459   7.379449
    31  H    7.315504   7.657918   7.774347   8.986746   8.669079
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.428217   0.000000
    28  H    7.047692   7.162745   0.000000
    29  H    6.712662  10.576945   5.642385   0.000000
    30  H    7.099892   3.506603   4.974278   8.710056   0.000000
    31  H    7.518242   2.252086   6.261858  10.178220   1.732927
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.778739   -0.436713    0.373027
      2          8           0       -2.308884    2.199102    1.033842
      3          8           0       -5.283983   -0.290758   -0.612813
      4          8           0        4.660293   -0.841173    0.681449
      5          7           0        0.274417   -1.296389   -0.304360
      6          7           0        2.119672   -2.352496    0.389622
      7          7           0        1.130622    0.948988   -0.594530
      8          7           0        3.458849    1.028842   -0.034904
      9          7           0        2.326577    2.965407   -0.749460
     10          6           0       -2.979203    0.179259   -0.073242
     11          6           0       -1.102351   -1.101933   -0.689904
     12          6           0        1.261725   -0.356243   -0.269941
     13          6           0        2.377581   -1.033627    0.158482
     14          6           0       -3.364332    1.247988    0.941404
     15          6           0       -4.060671   -0.888129   -0.196009
     16          6           0        0.839442   -2.481024    0.100741
     17          6           0        3.616886   -0.321819    0.306536
     18          6           0        2.251379    1.625963   -0.468073
     19          1           0       -2.816844    0.683696   -1.034817
     20          1           0       -1.100358   -0.513855   -1.614832
     21          1           0       -1.552187   -2.082185   -0.875447
     22          1           0       -3.501282    0.811481    1.936462
     23          1           0       -4.278052    1.773997    0.648640
     24          1           0       -4.220538   -1.397431    0.760976
     25          1           0       -3.787983   -1.650045   -0.932510
     26          1           0        0.271347   -3.399136    0.166354
     27          1           0        4.277585    1.626262    0.034432
     28          1           0       -2.580497    2.863000    1.690362
     29          1           0       -5.942859   -1.003315   -0.672401
     30          1           0        1.513311    3.481674   -1.066705
     31          1           0        3.195163    3.479113   -0.649087
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7702095      0.2240158      0.1844277
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       789.9059641257 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Simple Huckel Guess.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state of the initial guess is 1-A.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.925258256656E-01 A.U. after   15 cycles
             Convg  =    0.5238D-08             -V/T =  0.9996

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.58571  -1.49135  -1.47058  -1.41260  -1.39680
 Alpha  occ. eigenvalues --   -1.38178  -1.28119  -1.26833  -1.23294  -1.15526
 Alpha  occ. eigenvalues --   -1.07489  -1.01125  -0.97687  -0.90577  -0.87878
 Alpha  occ. eigenvalues --   -0.82910  -0.80055  -0.73289  -0.71538  -0.70862
 Alpha  occ. eigenvalues --   -0.68197  -0.67768  -0.66042  -0.64072  -0.62660
 Alpha  occ. eigenvalues --   -0.61343  -0.60982  -0.60044  -0.58068  -0.57693
 Alpha  occ. eigenvalues --   -0.56569  -0.55010  -0.54328  -0.53569  -0.52610
 Alpha  occ. eigenvalues --   -0.52401  -0.49784  -0.48525  -0.45801  -0.44543
 Alpha  occ. eigenvalues --   -0.42052  -0.41865  -0.41262  -0.40705  -0.40436
 Alpha  occ. eigenvalues --   -0.40358  -0.39208  -0.38523  -0.31126
 Alpha virt. eigenvalues --    0.00695   0.03510   0.04019   0.05208   0.06750
 Alpha virt. eigenvalues --    0.07655   0.09321   0.10792   0.10958   0.11111
 Alpha virt. eigenvalues --    0.12384   0.12867   0.13011   0.13445   0.13565
 Alpha virt. eigenvalues --    0.13812   0.14728   0.14968   0.15120   0.15450
 Alpha virt. eigenvalues --    0.15637   0.16320   0.16560   0.16630   0.17540
 Alpha virt. eigenvalues --    0.18574   0.20052   0.20467   0.20722   0.21097
 Alpha virt. eigenvalues --    0.21544   0.22556   0.22679   0.24742   0.25388
 Alpha virt. eigenvalues --    0.26524
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  O    6.254960   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   6.322243   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   6.332652   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   6.314428   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   5.152849   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   5.063706
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    5.243908   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   5.376241   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   5.406513   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   3.955482   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   3.876451   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.920446
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    4.256465   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.006624   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   4.045378   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   4.098008   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   3.592261   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.702464
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23         24
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.893800   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.896854   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.916286   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.930789   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.915615   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.924325
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             25         26         27         28         29         30
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.940616   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.803155   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.768405   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.799897   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.790912   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.737531
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             31
     1  O    0.000000
     2  O    0.000000
     3  O    0.000000
     4  O    0.000000
     5  N    0.000000
     6  N    0.000000
     7  N    0.000000
     8  N    0.000000
     9  N    0.000000
    10  C    0.000000
    11  C    0.000000
    12  C    0.000000
    13  C    0.000000
    14  C    0.000000
    15  C    0.000000
    16  C    0.000000
    17  C    0.000000
    18  C    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H    0.000000
    29  H    0.000000
    30  H    0.000000
    31  H    0.760738
 Mulliken atomic charges:
              1
     1  O   -0.254960
     2  O   -0.322243
     3  O   -0.332652
     4  O   -0.314428
     5  N   -0.152849
     6  N   -0.063706
     7  N   -0.243908
     8  N   -0.376241
     9  N   -0.406513
    10  C    0.044518
    11  C    0.123549
    12  C    0.079554
    13  C   -0.256465
    14  C   -0.006624
    15  C   -0.045378
    16  C   -0.098008
    17  C    0.407739
    18  C    0.297536
    19  H    0.106200
    20  H    0.103146
    21  H    0.083714
    22  H    0.069211
    23  H    0.084385
    24  H    0.075675
    25  H    0.059384
    26  H    0.196845
    27  H    0.231595
    28  H    0.200103
    29  H    0.209088
    30  H    0.262469
    31  H    0.239262
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O   -0.254960
     2  O   -0.122140
     3  O   -0.123564
     4  O   -0.314428
     5  N   -0.152849
     6  N   -0.063706
     7  N   -0.243908
     8  N   -0.144645
     9  N    0.095219
    10  C    0.150718
    11  C    0.310409
    12  C    0.079554
    13  C   -0.256465
    14  C    0.146972
    15  C    0.089681
    16  C    0.098837
    17  C    0.407739
    18  C    0.297536
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -5.2426    Y=              4.0320    Z=             -2.2846  Tot=              6.9972
 N-N= 7.899059641257D+02 E-N=-1.276243135041D+03  KE=-2.292216962566D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.002966376    0.002352774    0.010241074
      2        8          -0.003589428   -0.004099488   -0.004051284
      3        8           0.000057126   -0.004706952   -0.000100981
      4        8          -0.038141879   -0.005407056    0.008342819
      5        7           0.076585208    0.003221918   -0.021154011
      6        7          -0.032547412    0.044320349    0.015817695
      7        7           0.047020082   -0.024838554   -0.018867890
      8        7          -0.048046184   -0.030248392    0.005710010
      9        7           0.002730609   -0.048385001   -0.011169396
     10        6           0.006386835   -0.006650325    0.004689228
     11        6          -0.024067948   -0.002979918    0.010077460
     12        6           0.044236462   -0.022715913   -0.012404256
     13        6          -0.064742221    0.000637656    0.015840431
     14        6          -0.017567652   -0.008326782    0.009201756
     15        6           0.018303078   -0.007344058   -0.002127822
     16        6           0.019813862    0.052860841    0.008017439
     17        6           0.018305118    0.001856362   -0.003877376
     18        6          -0.045270448   -0.015260335    0.008980508
     19        1          -0.001666666   -0.007895280   -0.018640488
     20        1           0.004034731   -0.015508712   -0.017333036
     21        1           0.010494531    0.020939292   -0.000639847
     22        1           0.004400692    0.013093886    0.016714375
     23        1           0.018781323   -0.003537378   -0.010252932
     24        1           0.000064312    0.007509503    0.019126643
     25        1          -0.010721965    0.012396240   -0.015143289
     26        1           0.005892609    0.009915329    0.000652376
     27        1           0.008564377    0.011506173    0.000393759
     28        1          -0.000013391    0.006279606   -0.004106785
     29        1          -0.005942637   -0.003698083    0.001233779
     30        1          -0.013863110    0.012951461    0.006596715
     31        1           0.017543613    0.011760838   -0.001766673
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.076585208 RMS     0.020640216

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.083281872 RMS     0.015280062
 Search for a local minimum.
 Step number   1 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
     Eigenvalues ---    0.00899   0.01124   0.01230   0.01365   0.01377
     Eigenvalues ---    0.01378   0.01412   0.01568   0.01617   0.01634
     Eigenvalues ---    0.01664   0.02010   0.02019   0.02079   0.02079
     Eigenvalues ---    0.02085   0.02210   0.02265   0.02380   0.02417
     Eigenvalues ---    0.02498   0.03129   0.03459   0.04332   0.04620
     Eigenvalues ---    0.05517   0.05532   0.06297   0.06826   0.07231
     Eigenvalues ---    0.07928   0.08756   0.08891   0.10172   0.11070
     Eigenvalues ---    0.11715   0.12146   0.13823   0.14416   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.22123   0.22900   0.23487   0.23648   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25000   0.26253   0.30104   0.30220   0.33912
     Eigenvalues ---    0.34122   0.34311   0.34330   0.34331   0.35796
     Eigenvalues ---    0.38436   0.39191   0.40373   0.41757   0.41897
     Eigenvalues ---    0.41900   0.42287   0.43606   0.44324   0.44999
     Eigenvalues ---    0.45278   0.45292   0.47185   0.50169   0.50833
     Eigenvalues ---    0.52002   0.52891   0.52906   0.53403   0.59848
     Eigenvalues ---    0.61257   0.934891000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-8.32569082D-02 EMin= 8.98617124D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.727
 Iteration  1 RMS(Cart)=  0.06053774 RMS(Int)=  0.00045059
 Iteration  2 RMS(Cart)=  0.00062357 RMS(Int)=  0.00010911
 Iteration  3 RMS(Cart)=  0.00000050 RMS(Int)=  0.00010910
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.68560   0.01124   0.00000   0.01615   0.01615   2.70175
    R2        2.69234   0.01271   0.00000   0.01846   0.01846   2.71080
    R3        2.69054   0.00048   0.00000   0.00070   0.00070   2.69124
    R4        1.83756  -0.00699   0.00000  -0.00830  -0.00830   1.82926
    R5        2.69050  -0.00204   0.00000  -0.00296  -0.00296   2.68754
    R6        1.83742  -0.00678   0.00000  -0.00805  -0.00805   1.82937
    R7        2.31365   0.03318   0.00000   0.02369   0.02369   2.33734
    R8        2.72668   0.00238   0.00000   0.00365   0.00365   2.73032
    R9        2.57713   0.07167   0.00000   0.08700   0.08706   2.66419
   R10        2.59569   0.06380   0.00000   0.07837   0.07824   2.67392
   R11        2.57680   0.05789   0.00000   0.06942   0.06946   2.64626
   R12        2.49198   0.05831   0.00000   0.05891   0.05876   2.55074
   R13        2.55370   0.05488   0.00000   0.06635   0.06660   2.62030
   R14        2.48582   0.06968   0.00000   0.07157   0.07152   2.55734
   R15        2.64956   0.02308   0.00000   0.02769   0.02742   2.67698
   R16        2.67393   0.02482   0.00000   0.03233   0.03205   2.70597
   R17        1.91977  -0.01372   0.00000  -0.01871  -0.01871   1.90106
   R18        2.59034   0.02423   0.00000   0.02978   0.02978   2.62012
   R19        1.91654  -0.01970   0.00000  -0.02672  -0.02672   1.88982
   R20        1.91638  -0.02118   0.00000  -0.02872  -0.02872   1.88767
   R21        2.87835   0.00049   0.00000   0.00534   0.00535   2.88370
   R22        2.88080   0.00264   0.00000   0.00776   0.00776   2.88856
   R23        2.07478   0.02017   0.00000   0.03472   0.03472   2.10950
   R24        2.07124   0.02308   0.00000   0.03953   0.03953   2.11077
   R25        2.06808   0.02309   0.00000   0.03937   0.03937   2.10745
   R26        2.59625   0.08328   0.00000   0.10721   0.10767   2.70392
   R27        2.71520   0.04662   0.00000   0.06929   0.06935   2.78455
   R28        2.06960   0.01678   0.00000   0.03307   0.03307   2.10267
   R29        2.06774   0.02018   0.00000   0.03440   0.03440   2.10214
   R30        5.26549   0.00281   0.00000   0.00452   0.00453   5.27002
   R31        5.26044   0.00220   0.00000   0.00365   0.00363   5.26407
   R32        2.07075   0.01743   0.00000   0.03349   0.03349   2.10425
   R33        2.06777   0.02163   0.00000   0.03688   0.03688   2.10465
   R34        2.04402   0.01155   0.00000   0.01904   0.01904   2.06306
    A1        1.94886   0.01067   0.00000   0.02328   0.02328   1.97214
    A2        1.86801  -0.00493   0.00000  -0.01472  -0.01472   1.85329
    A3        1.86784  -0.00392   0.00000  -0.01172  -0.01172   1.85612
    A4        2.22008   0.00244   0.00000   0.00445   0.00443   2.22452
    A5        2.19880   0.00274   0.00000   0.00510   0.00508   2.20389
    A6        1.86430  -0.00517   0.00000  -0.00954  -0.00952   1.85477
    A7        1.81394   0.01185   0.00000   0.02405   0.02405   1.83799
    A8        1.97286   0.00626   0.00000   0.02541   0.02577   1.99864
    A9        2.18616  -0.00407   0.00000  -0.01987  -0.02037   2.16579
   A10        2.04771  -0.00199   0.00000  -0.00208  -0.00183   2.04589
   A11        2.04931   0.00605   0.00000   0.02194   0.02220   2.07151
   A12        2.11489  -0.00444   0.00000  -0.01326  -0.01327   2.10162
   A13        2.11959   0.00142   0.00000   0.00425   0.00425   2.12384
   A14        2.04870   0.00301   0.00000   0.00901   0.00901   2.05771
   A15        1.88443  -0.00045   0.00000  -0.00543  -0.00545   1.87898
   A16        1.89764   0.00148   0.00000   0.00095   0.00089   1.89853
   A17        1.92756   0.00055   0.00000   0.00618   0.00619   1.93375
   A18        1.94502  -0.00329   0.00000  -0.00739  -0.00739   1.93764
   A19        1.87385   0.00227   0.00000   0.00907   0.00906   1.88291
   A20        1.93485  -0.00058   0.00000  -0.00331  -0.00328   1.93157
   A21        1.89291   0.00176   0.00000   0.00346   0.00346   1.89637
   A22        1.96051  -0.00301   0.00000  -0.00939  -0.00945   1.95106
   A23        1.92790  -0.00377   0.00000  -0.01562  -0.01566   1.91225
   A24        1.87136   0.00390   0.00000   0.01594   0.01593   1.88728
   A25        1.89314  -0.00011   0.00000  -0.00014  -0.00017   1.89297
   A26        1.91587   0.00156   0.00000   0.00694   0.00681   1.92268
   A27        2.20130   0.02237   0.00000   0.04153   0.04110   2.24239
   A28        1.82965   0.00452   0.00000   0.01004   0.01007   1.83973
   A29        2.25224  -0.02690   0.00000  -0.05158  -0.05118   2.20106
   A30        1.95640  -0.01289   0.00000  -0.02652  -0.02641   1.92998
   A31        2.24571   0.01391   0.00000   0.02736   0.02703   2.27274
   A32        2.08107  -0.00101   0.00000  -0.00085  -0.00062   2.08046
   A33        1.90131  -0.00572   0.00000  -0.01564  -0.01567   1.88565
   A34        1.87545   0.00504   0.00000   0.01744   0.01742   1.89287
   A35        1.89153   0.00359   0.00000   0.01159   0.01135   1.90289
   A36        2.61839  -0.00163   0.00000  -0.00389  -0.00389   2.61450
   A37        1.93607   0.00039   0.00000  -0.00048  -0.00042   1.93565
   A38        1.95003  -0.00319   0.00000  -0.01581  -0.01581   1.93422
   A39        0.88718   0.00459   0.00000   0.00948   0.00949   0.89668
   A40        1.90739   0.00027   0.00000   0.00443   0.00427   1.91166
   A41        1.20467  -0.00470   0.00000  -0.01166  -0.01162   1.19305
   A42        1.75430  -0.00255   0.00000  -0.01140  -0.01136   1.74294
   A43        1.91701  -0.00620   0.00000  -0.02345  -0.02347   1.89354
   A44        1.71201  -0.00329   0.00000  -0.01121  -0.01106   1.70095
   A45        1.90215   0.00366   0.00000   0.01566   0.01553   1.91768
   A46        1.88518   0.00425   0.00000   0.01437   0.01412   1.89930
   A47        0.88699   0.00422   0.00000   0.00936   0.00938   0.89637
   A48        1.93756  -0.00004   0.00000  -0.00134  -0.00128   1.93628
   A49        1.94438  -0.00380   0.00000  -0.01102  -0.01101   1.93337
   A50        1.20689  -0.00446   0.00000  -0.01132  -0.01127   1.19562
   A51        2.66963  -0.00136   0.00000  -0.00560  -0.00561   2.66402
   A52        1.87606   0.00261   0.00000   0.00748   0.00738   1.88344
   A53        1.96049   0.00169   0.00000   0.00197   0.00181   1.96230
   A54        2.13399  -0.00089   0.00000  -0.00110  -0.00102   2.13297
   A55        2.18870  -0.00081   0.00000  -0.00086  -0.00078   2.18792
   A56        2.18862  -0.03390   0.00000  -0.07017  -0.07007   2.11855
   A57        2.16094   0.01534   0.00000   0.03725   0.03735   2.19829
   A58        1.93362   0.01855   0.00000   0.03292   0.03272   1.96635
   A59        2.14041   0.00717   0.00000   0.01395   0.01367   2.15407
   A60        2.12927  -0.01607   0.00000  -0.03423  -0.03408   2.09519
   A61        2.01351   0.00891   0.00000   0.02027   0.02042   2.03393
   A62        1.12903  -0.00200   0.00000  -0.00158  -0.00162   1.12741
   A63        1.12681  -0.00223   0.00000  -0.00192  -0.00197   1.12484
    D1       -2.79261  -0.00214   0.00000  -0.00829  -0.00829  -2.80089
    D2        1.37792   0.00122   0.00000   0.00327   0.00328   1.38120
    D3       -0.74864   0.00064   0.00000   0.00287   0.00286  -0.74578
    D4        2.80277   0.00129   0.00000   0.00392   0.00390   2.80667
    D5        0.73760  -0.00287   0.00000  -0.01240  -0.01232   0.72527
    D6       -1.40786   0.00001   0.00000  -0.00328  -0.00332  -1.41118
    D7       -3.13575  -0.00133   0.00000  -0.00241  -0.00242  -3.13817
    D8       -1.03701  -0.00116   0.00000  -0.00168  -0.00182  -1.03883
    D9        1.02227   0.00382   0.00000   0.01920   0.01935   1.04162
   D10       -2.40038  -0.00042   0.00000  -0.00825  -0.00827  -2.40865
   D11       -3.13581  -0.00198   0.00000  -0.00474  -0.00475  -3.14057
   D12       -2.24280   0.00205   0.00000   0.00388   0.00392  -2.23888
   D13       -1.00965  -0.00359   0.00000  -0.01115  -0.01136  -1.02101
   D14        1.02354   0.00377   0.00000   0.01395   0.01413   1.03767
   D15       -1.31877  -0.00154   0.00000  -0.00930  -0.00933  -1.32809
   D16        0.80212  -0.00187   0.00000  -0.00930  -0.00931   0.79281
   D17        2.87003   0.00204   0.00000   0.00757   0.00758   2.87761
   D18        1.82355  -0.00228   0.00000  -0.01467  -0.01468   1.80887
   D19       -2.33875  -0.00261   0.00000  -0.01467  -0.01467  -2.35342
   D20       -0.27084   0.00130   0.00000   0.00219   0.00223  -0.26861
   D21        0.00054  -0.00081   0.00000  -0.00570  -0.00581  -0.00526
   D22       -3.14116  -0.00020   0.00000  -0.00155  -0.00151   3.14051
   D23        3.14153  -0.00018   0.00000  -0.00115  -0.00131   3.14022
   D24       -0.00018   0.00042   0.00000   0.00300   0.00299   0.00281
   D25        3.14120   0.00004   0.00000   0.00041   0.00038   3.14158
   D26       -0.00168   0.00027   0.00000   0.00204   0.00203   0.00035
   D27        0.00021  -0.00058   0.00000  -0.00407  -0.00406  -0.00385
   D28        3.14052  -0.00034   0.00000  -0.00244  -0.00240   3.13811
   D29        0.00001  -0.00018   0.00000  -0.00121  -0.00124  -0.00122
   D30       -3.14147  -0.00021   0.00000  -0.00146  -0.00153   3.14018
   D31       -0.00014   0.00046   0.00000   0.00321   0.00326   0.00313
   D32       -3.14039   0.00022   0.00000   0.00152   0.00155  -3.13885
   D33        3.14155   0.00008   0.00000   0.00059   0.00065  -3.14099
   D34        0.00010  -0.00068   0.00000  -0.00458  -0.00449  -0.00439
   D35       -0.00008   0.00042   0.00000   0.00285   0.00292   0.00284
   D36        3.14134   0.00045   0.00000   0.00301   0.00307  -3.13878
   D37        3.14145  -0.00012   0.00000  -0.00085  -0.00086   3.14059
   D38       -0.00008  -0.00016   0.00000  -0.00108  -0.00109  -0.00117
   D39       -0.00004  -0.00020   0.00000  -0.00141  -0.00140  -0.00144
   D40       -3.14158  -0.00023   0.00000  -0.00164  -0.00163   3.13998
   D41        0.00009  -0.00005   0.00000  -0.00028  -0.00028  -0.00019
   D42       -3.14135  -0.00007   0.00000  -0.00043  -0.00041   3.14143
   D43        3.14158   0.00003   0.00000   0.00027   0.00027  -3.14134
   D44        0.00014   0.00001   0.00000   0.00012   0.00013   0.00028
   D45        0.00023   0.00047   0.00000   0.00328   0.00329   0.00351
   D46       -3.14152   0.00049   0.00000   0.00343   0.00342  -3.13810
   D47       -3.14150  -0.00026   0.00000  -0.00182  -0.00181   3.13988
   D48       -0.00007  -0.00024   0.00000  -0.00166  -0.00167  -0.00174
   D49        1.03782   0.00209   0.00000   0.01303   0.01297   1.05079
   D50       -1.02311  -0.00079   0.00000   0.00161   0.00159  -1.02152
   D51        3.12706   0.00083   0.00000   0.00736   0.00741   3.13447
   D52       -1.65667   0.00213   0.00000   0.00946   0.00942  -1.64725
   D53        3.12070   0.00167   0.00000   0.00638   0.00634   3.12704
   D54        1.05978  -0.00121   0.00000  -0.00504  -0.00505   1.05473
   D55       -1.07323   0.00041   0.00000   0.00071   0.00077  -1.07246
   D56        0.42621   0.00172   0.00000   0.00281   0.00278   0.42899
   D57       -1.04060   0.00044   0.00000   0.00371   0.00367  -1.03694
   D58       -3.10153  -0.00244   0.00000  -0.00771  -0.00772  -3.10924
   D59        1.04865  -0.00082   0.00000  -0.00195  -0.00190   1.04675
   D60        2.54809   0.00048   0.00000   0.00015   0.00011   2.54820
   D61        3.11839  -0.00045   0.00000  -0.00388  -0.00395   3.11444
   D62        1.64874  -0.00315   0.00000  -0.01282  -0.01280   1.63594
   D63        1.01350  -0.00091   0.00000  -0.00714  -0.00715   1.00635
   D64       -1.07674  -0.00164   0.00000  -0.00835  -0.00830  -1.08504
   D65        1.04337   0.00115   0.00000   0.00666   0.00662   1.04998
   D66       -0.42628  -0.00156   0.00000  -0.00227  -0.00223  -0.42852
   D67       -1.06152   0.00069   0.00000   0.00341   0.00342  -1.05811
   D68        3.13143  -0.00005   0.00000   0.00220   0.00226   3.13369
   D69       -1.04269   0.00084   0.00000   0.00232   0.00225  -1.04044
   D70       -2.51234  -0.00186   0.00000  -0.00662  -0.00660  -2.51894
   D71        3.13561   0.00038   0.00000  -0.00093  -0.00095   3.13465
   D72        1.04537  -0.00035   0.00000  -0.00215  -0.00210   1.04327
   D73        0.00011  -0.00016   0.00000  -0.00118  -0.00117  -0.00106
   D74       -3.14158  -0.00013   0.00000  -0.00095  -0.00091   3.14070
   D75        3.14158   0.00047   0.00000   0.00315   0.00301  -3.13860
   D76       -0.00011   0.00050   0.00000   0.00338   0.00327   0.00316
   D77        0.00003  -0.00004   0.00000  -0.00022  -0.00019  -0.00016
   D78        3.14156  -0.00001   0.00000   0.00000   0.00004  -3.14158
   D79       -3.14144  -0.00007   0.00000  -0.00049  -0.00051   3.14123
   D80        0.00009  -0.00004   0.00000  -0.00027  -0.00028  -0.00019
   D81       -2.59076   0.00247   0.00000   0.00700   0.00704  -2.58371
   D82       -0.51419  -0.00116   0.00000  -0.00160  -0.00158  -0.51577
   D83        1.64346  -0.00475   0.00000  -0.01885  -0.01890   1.62456
   D84       -0.00030  -0.00028   0.00000  -0.00075  -0.00076  -0.00106
   D85       -1.59329   0.00211   0.00000   0.01510   0.01508  -1.57822
   D86       -0.63456   0.00101   0.00000   0.00255   0.00253  -0.63203
   D87        3.14084  -0.00070   0.00000  -0.00189  -0.00190   3.13894
   D88        1.27728  -0.00150   0.00000  -0.00966  -0.00970   1.26757
   D89       -1.26950   0.00425   0.00000   0.01851   0.01857  -1.25093
   D90        0.63368  -0.00167   0.00000  -0.00401  -0.00399   0.62969
   D91        3.14084  -0.00070   0.00000  -0.00189  -0.00190   3.13894
   D92        1.60881   0.00164   0.00000   0.00110   0.00111   1.60992
   D93       -1.59934   0.00625   0.00000   0.02141   0.02153  -1.57781
   D94        0.51432   0.00091   0.00000   0.00164   0.00164   0.51595
   D95       -0.00030  -0.00028   0.00000  -0.00075  -0.00076  -0.00106
   D96        2.64484  -0.00212   0.00000  -0.00791  -0.00795   2.63689
         Item               Value     Threshold  Converged?
 Maximum Force            0.083282     0.000450     NO 
 RMS     Force            0.015280     0.000300     NO 
 Maximum Displacement     0.236471     0.001800     NO 
 RMS     Displacement     0.060598     0.001200     NO 
 Predicted change in Energy=-4.226493D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.008767    0.441380    0.346468
      2          8           0        2.600075   -2.151050    1.087595
      3          8           0        5.527675    0.323091   -0.579614
      4          8           0       -4.598190    0.612178    0.687963
      5          7           0       -0.079802    1.236214   -0.344350
      6          7           0       -2.000032    2.280782    0.365064
      7          7           0       -0.978540   -1.102783   -0.598202
      8          7           0       -3.356594   -1.214335   -0.007605
      9          7           0       -2.152992   -3.161598   -0.719160
     10          6           0        3.238297   -0.160139   -0.066423
     11          6           0        1.301819    1.068930   -0.732500
     12          6           0       -1.081205    0.245310   -0.290340
     13          6           0       -2.261932    0.921752    0.151981
     14          6           0        3.636181   -1.178041    0.998567
     15          6           0        4.298632    0.932218   -0.204070
     16          6           0       -0.694022    2.443314    0.065295
     17          6           0       -3.510607    0.156497    0.314648
     18          6           0       -2.126842   -1.802514   -0.446015
     19          1           0        3.107893   -0.706524   -1.031092
     20          1           0        1.329326    0.449832   -1.661793
     21          1           0        1.737932    2.076398   -0.928762
     22          1           0        3.747390   -0.690035    1.992325
     23          1           0        4.587573   -1.685359    0.724841
     24          1           0        4.427264    1.484968    0.753972
     25          1           0        4.008118    1.668210   -0.987852
     26          1           0       -0.145324    3.385433    0.121902
     27          1           0       -4.168335   -1.801906    0.081079
     28          1           0        2.877502   -2.778957    1.770087
     29          1           0        6.174357    1.039320   -0.656814
     30          1           0       -1.325819   -3.632265   -1.026333
     31          1           0       -2.986465   -3.702019   -0.613863
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.760363   0.000000
     3  O    3.640650   4.179928   0.000000
     4  O    6.617981   7.720762  10.208989   0.000000
     5  N    2.339041   4.550359   5.686207   4.676635   0.000000
     6  N    4.410693   6.428388   7.835263   3.104662   2.298189
     7  N    3.492970   4.092342   6.660653   4.206801   2.518547
     8  N    5.626177   6.128525   9.034441   2.315497   4.105600
     9  N    5.606893   5.184325   8.435353   4.711727   4.876407
    10  C    1.429702   2.388056   2.395439   7.910506   3.610655
    11  C    1.434491   3.920011   4.293892   6.085757   1.444826
    12  C    3.160995   4.603593   6.615665   3.668904   1.409828
    13  C    4.302029   5.827229   7.846757   2.416860   2.259849
    14  C    2.386678   1.424144   2.884754   8.432450   4.630398
    15  C    2.405722   3.749671   1.422187   8.947155   4.391216
    16  C    3.375184   5.744942   6.604602   4.356983   1.414979
    17  C    5.526813   6.577435   9.083942   1.236870   3.656568
    18  C    4.771409   4.981685   7.945292   3.636510   3.665320
    19  H    2.103196   2.614071   2.668198   8.004864   3.795688
    20  H    2.120100   3.992308   4.337431   6.378335   2.083194
    21  H    2.091135   4.762384   4.190244   6.701058   2.086050
    22  H    2.647972   2.066261   3.287964   8.546685   4.880357
    23  H    3.363989   2.073308   2.572793   9.468806   5.609202
    24  H    2.665383   4.082958   2.083103   9.067797   4.645626
    25  H    2.698690   4.569115   2.070038   8.831314   4.160747
    26  H    3.654859   6.254793   6.484827   5.276304   2.200188
    27  H    6.577184   6.851741   9.948102   2.526042   5.111484
    28  H    3.626563   0.968002   4.708207   8.279901   5.416465
    29  H    4.326228   5.098717   0.968061  10.864559   6.265055
    30  H    5.440462   4.698440   7.925578   5.626946   5.071464
    31  H    6.560666   6.042342   9.417710   4.785887   5.736504
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.663310   0.000000
     8  N    3.767623   2.452833   0.000000
     9  N    5.551435   2.373328   2.397248   0.000000
    10  C    5.795202   4.353514   6.678876   6.204903   0.000000
    11  C    3.684488   3.151890   5.238281   5.461983   2.388350
    12  C    2.327432   1.386605   2.718069   3.597171   4.344264
    13  C    1.400342   2.511695   2.405540   4.176661   5.609876
    14  C    6.643167   4.883747   7.064885   6.356069   1.525988
    15  C    6.466506   5.669666   7.952910   7.658205   1.528562
    16  C    1.349793   3.618838   4.524711   5.844570   4.717887
    17  C    2.607099   2.971606   1.416597   3.731169   6.767066
    18  C    4.165001   1.353285   1.431939   1.386507   5.623718
    19  H    6.079815   4.128359   6.564678   5.813915   1.116301
    20  H    4.306408   2.977933   5.240576   5.104657   2.561531
    21  H    3.960825   4.194721   6.134464   6.528386   2.827866
    22  H    6.671326   5.405146   7.398730   6.948042   2.185957
    23  H    7.697808   5.750778   7.991754   7.049797   2.184706
    24  H    6.488044   6.143904   8.273735   8.189046   2.189308
    25  H    6.188982   5.718128   7.969250   7.833168   2.187354
    26  H    2.172401   4.621351   5.611319   6.899401   4.904635
    27  H    4.631471   3.335414   1.005996   2.559443   7.587843
    28  H    7.166964   4.825703   6.668747   5.625712   3.218874
    29  H    8.331033   7.466993   9.815267   9.327183   3.226099
    30  H    6.111847   2.588857   3.317867   1.000050   5.814486
    31  H    6.142089   3.284515   2.587106   0.998909   7.182776
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.559815   0.000000
    13  C    3.674818   1.430852   0.000000
    14  C    3.673515   5.093224   6.317718   0.000000
    15  C    3.046115   5.424198   6.570227   2.517613   0.000000
    16  C    2.551233   2.260002   2.186552   5.721526   5.223271
    17  C    5.008842   2.505173   1.473522   7.302418   7.864797
    18  C    4.481403   2.304599   2.792396   5.974045   6.987418
    19  H    2.550157   4.359271   5.734629   2.149635   2.187990
    20  H    1.116972   2.780894   4.050878   3.879313   3.342818
    21  H    1.115216   3.421695   4.301177   4.231940   2.896810
    22  H    4.061951   5.422247   6.488195   1.112687   2.785628
    23  H    4.528369   6.073970   7.351252   1.112405   2.792503
    24  H    3.485842   5.742001   6.739803   2.788773   1.113519
    25  H    2.783595   5.330326   6.416381   3.490751   1.113730
    26  H    2.861890   3.302452   3.248178   5.991128   5.086577
    27  H    6.231067   3.722824   3.325314   7.882985   8.902038
    28  H    4.853035   5.391002   6.536611   1.932296   4.437311
    29  H    4.873216   7.308073   8.475786   3.754906   1.932561
    30  H    5.393705   3.954379   4.796228   5.894479   7.290067
    31  H    6.416027   4.395008   4.742439   7.268414   8.643884
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.636601   0.000000
    18  C    4.510152   2.516175   0.000000
    19  H    5.057480   6.808845   5.380145   0.000000
    20  H    3.324266   5.236155   4.300729   2.213198   0.000000
    21  H    2.652767   5.725317   5.496861   3.103534   1.830304
    22  H    5.766928   7.497315   6.456757   3.090352   4.527572
    23  H    6.736185   8.315119   6.816744   2.496171   4.568505
    24  H    5.255499   8.060251   7.429927   3.119268   4.062592
    25  H    4.880577   7.779011   7.069459   2.540008   3.019035
    26  H    1.091724   4.667795   5.582449   5.353217   3.738170
    27  H    5.485709   2.079063   2.108441   7.441793   6.191300
    28  H    6.552420   7.179354   5.559496   3.492086   4.959811
    29  H    7.047501   9.773518   8.776694   3.548416   4.983153
    30  H    6.205118   4.574521   2.079999   5.312042   4.910918
    31  H    6.594064   4.003124   2.091709   6.803549   6.079644
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.497090   0.000000
    23  H    5.000567   1.817441   0.000000
    24  H    3.227057   2.593527   3.174511   0.000000
    25  H    2.307348   3.809298   3.809923   1.800892   0.000000
    26  H    2.522721   5.938110   6.962527   4.991978   4.629416
    27  H    7.137578   8.218749   8.780316   9.227170   8.946436
    28  H    5.670704   2.273696   2.283165   4.649227   5.353673
    29  H    4.564138   3.987326   3.442489   2.289379   2.279842
    30  H    6.479578   6.595944   6.467245   7.902755   7.519801
    31  H    7.470555   7.823623   7.951421   9.150912   8.826292
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.564661   0.000000
    28  H    7.060715   7.311032   0.000000
    29  H    6.785943  10.751202   5.598066   0.000000
    30  H    7.208336   3.557594   5.120157   8.843806   0.000000
    31  H    7.671077   2.343115   6.396981  10.315174   1.712525
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.843892   -0.438508    0.343835
      2          8           0       -2.342154    2.181725    1.054975
      3          8           0       -5.354253   -0.202790   -0.592188
      4          8           0        4.751775   -0.845289    0.703521
      5          7           0        0.215846   -1.316247   -0.333044
      6          7           0        2.095382   -2.421930    0.392548
      7          7           0        1.199497    0.985624   -0.610351
      8          7           0        3.578806    1.017290   -0.015137
      9          7           0        2.448225    2.998974   -0.751013
     10          6           0       -3.049898    0.202649   -0.078678
     11          6           0       -1.157978   -1.103215   -0.726422
     12          6           0        1.252476   -0.361818   -0.287446
     13          6           0        2.406927   -1.075747    0.165197
     14          6           0       -3.412741    1.246050    0.974080
     15          6           0       -4.148933   -0.851946   -0.206938
     16          6           0        0.784952   -2.540245    0.091355
     17          6           0        3.682242   -0.354579    0.322535
     18          6           0        2.372146    1.644843   -0.463021
     19          1           0       -2.897730    0.733229   -1.048964
     20          1           0       -1.161047   -0.493850   -1.662525
     21          1           0       -1.629999   -2.096296   -0.912683
     22          1           0       -3.543667    0.773432    1.972861
     23          1           0       -4.344504    1.784516    0.692446
     24          1           0       -4.299549   -1.389024    0.756798
     25          1           0       -3.883729   -1.606630   -0.981866
     26          1           0        0.202271   -3.461136    0.156950
     27          1           0        4.411173    1.575947    0.069093
     28          1           0       -2.597997    2.826805    1.729841
     29          1           0       -6.026370   -0.895878   -0.663114
     30          1           0        1.639337    3.495936   -1.065383
     31          1           0        3.300562    3.509910   -0.649599
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7524488      0.2150441      0.1777491
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       780.6653774796 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.123009832258     A.U. after   14 cycles
             Convg  =    0.3626D-08             -V/T =  0.9995
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.004851709    0.001835233    0.001668561
      2        8           0.002021507   -0.000341421   -0.002722090
      3        8          -0.002328635   -0.000673742    0.001018414
      4        8          -0.004432708   -0.007214645   -0.000476970
      5        7           0.008646046   -0.006941652   -0.007514565
      6        7           0.003614059   -0.000808321   -0.001707857
      7        7           0.004656028    0.002582058   -0.002525474
      8        7          -0.005760381   -0.011063724   -0.001138133
      9        7           0.001342828   -0.013529207   -0.004095015
     10        6          -0.002312068   -0.002463805   -0.001213200
     11        6          -0.017952104   -0.003753705    0.007027622
     12        6           0.010068488   -0.000647520   -0.000044697
     13        6          -0.014238764   -0.001996591    0.002894207
     14        6          -0.011038919   -0.005841003    0.008313936
     15        6           0.009768997   -0.001195016   -0.001628057
     16        6          -0.012499314   -0.006554030    0.004448687
     17        6           0.027024877    0.012778205   -0.004000884
     18        6          -0.016616666    0.012127486    0.007337630
     19        1          -0.001237334   -0.001230389   -0.006317389
     20        1           0.002485731   -0.006513422   -0.004093476
     21        1           0.003797135    0.007279015    0.001238987
     22        1           0.001804253    0.005862323    0.005087158
     23        1           0.007124864    0.001013119   -0.005074520
     24        1          -0.000402663    0.001454931    0.006669858
     25        1          -0.004789247    0.003406199   -0.005091741
     26        1           0.001464714    0.001038212   -0.000022755
     27        1           0.005712036    0.006155820    0.000044615
     28        1          -0.000727756    0.002641443   -0.001792407
     29        1          -0.002173063   -0.002147490    0.000425795
     30        1          -0.005238941    0.007207055    0.003349703
     31        1           0.007365288    0.007534582   -0.000065945
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027024877 RMS     0.006620543

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.016626710 RMS     0.003337574
 Search for a local minimum.
 Step number   2 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.05D-02 DEPred=-4.23D-02 R= 7.21D-01
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9997D-01
 Trust test= 7.21D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00903   0.01124   0.01245   0.01365   0.01377
     Eigenvalues ---    0.01378   0.01412   0.01567   0.01617   0.01632
     Eigenvalues ---    0.01662   0.01997   0.02009   0.02079   0.02079
     Eigenvalues ---    0.02083   0.02212   0.02265   0.02380   0.02422
     Eigenvalues ---    0.02526   0.03174   0.03478   0.04398   0.04675
     Eigenvalues ---    0.05521   0.05617   0.06271   0.06806   0.07108
     Eigenvalues ---    0.07865   0.08671   0.08819   0.10163   0.11144
     Eigenvalues ---    0.11555   0.12009   0.13839   0.14431   0.15957
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16020
     Eigenvalues ---    0.22127   0.22889   0.23198   0.23727   0.24578
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25630   0.26242   0.30094   0.30181   0.33580
     Eigenvalues ---    0.33994   0.34194   0.34319   0.34331   0.35795
     Eigenvalues ---    0.38917   0.39501   0.40507   0.41810   0.41880
     Eigenvalues ---    0.41900   0.42338   0.44099   0.44431   0.44743
     Eigenvalues ---    0.45126   0.45285   0.48129   0.50393   0.50906
     Eigenvalues ---    0.52850   0.52899   0.52934   0.57356   0.60718
     Eigenvalues ---    0.85998   0.961721000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-8.09708797D-03 EMin= 9.03405331D-03
 Quartic linear search produced a step of  0.03948.
 Iteration  1 RMS(Cart)=  0.04881650 RMS(Int)=  0.00092667
 Iteration  2 RMS(Cart)=  0.00116130 RMS(Int)=  0.00012588
 Iteration  3 RMS(Cart)=  0.00000068 RMS(Int)=  0.00012588
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70175  -0.00322   0.00064  -0.00710  -0.00646   2.69528
    R2        2.71080  -0.00123   0.00073  -0.00226  -0.00153   2.70926
    R3        2.69124  -0.00279   0.00003  -0.00675  -0.00672   2.68452
    R4        1.82926  -0.00319  -0.00033  -0.00648  -0.00681   1.82245
    R5        2.68754  -0.00306  -0.00012  -0.00755  -0.00766   2.67988
    R6        1.82937  -0.00307  -0.00032  -0.00626  -0.00657   1.82280
    R7        2.33734   0.00110   0.00094   0.00221   0.00315   2.34049
    R8        2.73032  -0.01149   0.00014  -0.02961  -0.02946   2.70086
    R9        2.66419  -0.01113   0.00344  -0.01799  -0.01453   2.64966
   R10        2.67392   0.00213   0.00309   0.00693   0.01004   2.68396
   R11        2.64626  -0.00574   0.00274  -0.00819  -0.00548   2.64079
   R12        2.55074  -0.00691   0.00232  -0.00939  -0.00708   2.54366
   R13        2.62030  -0.00728   0.00263  -0.01045  -0.00782   2.61248
   R14        2.55734   0.00152   0.00282   0.00559   0.00843   2.56576
   R15        2.67698  -0.00501   0.00108  -0.01063  -0.00955   2.66743
   R16        2.70597  -0.01215   0.00127  -0.02753  -0.02626   2.67972
   R17        1.90106  -0.00820  -0.00074  -0.01929  -0.02003   1.88103
   R18        2.62012  -0.00109   0.00118  -0.00098   0.00019   2.62031
   R19        1.88982  -0.00875  -0.00105  -0.02075  -0.02180   1.86802
   R20        1.88767  -0.01023  -0.00113  -0.02413  -0.02527   1.86240
   R21        2.88370   0.00008   0.00021   0.00284   0.00304   2.88674
   R22        2.88856   0.00073   0.00031   0.00259   0.00295   2.89151
   R23        2.10950   0.00621   0.00137   0.01985   0.02122   2.13072
   R24        2.11077   0.00708   0.00156   0.02251   0.02407   2.13484
   R25        2.10745   0.00784   0.00155   0.02465   0.02620   2.13366
   R26        2.70392   0.00362   0.00425   0.01264   0.01688   2.72080
   R27        2.78455  -0.01663   0.00274  -0.03968  -0.03695   2.74760
   R28        2.10267   0.00590   0.00131   0.02162   0.02290   2.12557
   R29        2.10214   0.00688   0.00136   0.02161   0.02297   2.12511
   R30        5.27002   0.00039   0.00018  -0.00980  -0.00961   5.26040
   R31        5.26407   0.00026   0.00014  -0.00514  -0.00504   5.25903
   R32        2.10425   0.00611   0.00132   0.02099   0.02237   2.12662
   R33        2.10465   0.00708   0.00146   0.02230   0.02376   2.12841
   R34        2.06306   0.00163   0.00075   0.00535   0.00611   2.06917
    A1        1.97214  -0.00263   0.00092  -0.00970  -0.00878   1.96337
    A2        1.85329  -0.00095  -0.00058  -0.00633  -0.00691   1.84638
    A3        1.85612  -0.00039  -0.00046  -0.00278  -0.00325   1.85288
    A4        2.22452   0.00022   0.00017   0.00137   0.00138   2.22589
    A5        2.20389   0.00273   0.00020   0.01146   0.01150   2.21539
    A6        1.85477  -0.00295  -0.00038  -0.01293  -0.01339   1.84138
    A7        1.83799  -0.00329   0.00095  -0.01360  -0.01272   1.82527
    A8        1.99864  -0.00413   0.00102  -0.01289  -0.01187   1.98677
    A9        2.16579  -0.00455  -0.00080  -0.02218  -0.02298   2.14281
   A10        2.04589   0.00057  -0.00007   0.00020   0.00013   2.04602
   A11        2.07151   0.00398   0.00088   0.02197   0.02285   2.09436
   A12        2.10162  -0.00309  -0.00052  -0.01946  -0.02007   2.08156
   A13        2.12384  -0.00083   0.00017  -0.00501  -0.00492   2.11892
   A14        2.05771   0.00391   0.00036   0.02437   0.02465   2.08235
   A15        1.87898  -0.00072  -0.00022  -0.01364  -0.01398   1.86500
   A16        1.89853   0.00047   0.00004  -0.00724  -0.00745   1.89108
   A17        1.93375   0.00026   0.00024   0.00770   0.00802   1.94177
   A18        1.93764  -0.00109  -0.00029  -0.00694  -0.00729   1.93035
   A19        1.88291   0.00160   0.00036   0.02256   0.02294   1.90585
   A20        1.93157  -0.00053  -0.00013  -0.00255  -0.00263   1.92894
   A21        1.89637   0.00162   0.00014   0.00456   0.00469   1.90106
   A22        1.95106  -0.00247  -0.00037  -0.01765  -0.01813   1.93293
   A23        1.91225  -0.00259  -0.00062  -0.02690  -0.02760   1.88464
   A24        1.88728   0.00224   0.00063   0.02339   0.02396   1.91125
   A25        1.89297  -0.00020  -0.00001  -0.00062  -0.00075   1.89222
   A26        1.92268   0.00154   0.00027   0.01819   0.01810   1.94078
   A27        2.24239   0.00022   0.00162   0.00070   0.00225   2.24465
   A28        1.83973   0.00074   0.00040   0.00402   0.00440   1.84413
   A29        2.20106  -0.00096  -0.00202  -0.00480  -0.00691   2.19415
   A30        1.92998   0.00093  -0.00104   0.00396   0.00290   1.93289
   A31        2.27274  -0.00021   0.00107  -0.00082   0.00027   2.27302
   A32        2.08046  -0.00072  -0.00002  -0.00314  -0.00318   2.07728
   A33        1.88565  -0.00212  -0.00062  -0.01855  -0.01907   1.86658
   A34        1.89287   0.00241   0.00069   0.03209   0.03258   1.92545
   A35        1.90289   0.00188   0.00045   0.01173   0.01135   1.91424
   A36        2.61450  -0.00037  -0.00015   0.00489   0.00443   2.61892
   A37        1.93565   0.00009  -0.00002  -0.00354  -0.00349   1.93216
   A38        1.93422  -0.00248  -0.00062  -0.03056  -0.03121   1.90301
   A39        0.89668   0.00169   0.00037   0.00669   0.00710   0.90378
   A40        1.91166   0.00034   0.00017   0.01016   0.00985   1.92152
   A41        1.19305  -0.00191  -0.00046  -0.00953  -0.00996   1.18310
   A42        1.74294  -0.00197  -0.00045  -0.02694  -0.02744   1.71550
   A43        1.89354  -0.00319  -0.00093  -0.02729  -0.02818   1.86536
   A44        1.70095  -0.00157  -0.00044  -0.01312  -0.01340   1.68756
   A45        1.91768   0.00174   0.00061   0.02043   0.02076   1.93844
   A46        1.89930   0.00228   0.00056   0.01832   0.01838   1.91768
   A47        0.89637   0.00158   0.00037   0.00647   0.00685   0.90322
   A48        1.93628  -0.00007  -0.00005  -0.00547  -0.00543   1.93085
   A49        1.93337  -0.00178  -0.00043  -0.01561  -0.01609   1.91728
   A50        1.19562  -0.00186  -0.00045  -0.01158  -0.01195   1.18367
   A51        2.66402  -0.00101  -0.00022  -0.01015  -0.01042   2.65359
   A52        1.88344   0.00114   0.00029   0.01074   0.01085   1.89429
   A53        1.96230   0.00457   0.00007   0.01848   0.01855   1.98085
   A54        2.13297  -0.00305  -0.00004  -0.01395  -0.01400   2.11897
   A55        2.18792  -0.00152  -0.00003  -0.00454  -0.00457   2.18335
   A56        2.11855  -0.01242  -0.00277  -0.05195  -0.05471   2.06384
   A57        2.19829   0.00724   0.00147   0.03083   0.03232   2.23060
   A58        1.96635   0.00518   0.00129   0.02112   0.02239   1.98874
   A59        2.15407   0.00517   0.00054   0.02183   0.02238   2.17646
   A60        2.09519  -0.00842  -0.00135  -0.03534  -0.03669   2.05849
   A61        2.03393   0.00326   0.00081   0.01351   0.01431   2.04824
   A62        1.12741  -0.00055  -0.00006  -0.00069  -0.00081   1.12660
   A63        1.12484  -0.00059  -0.00008   0.00136   0.00118   1.12602
    D1       -2.80089  -0.00101  -0.00033  -0.01373  -0.01399  -2.81489
    D2        1.38120   0.00044   0.00013   0.00662   0.00668   1.38787
    D3       -0.74578   0.00063   0.00011   0.00967   0.00979  -0.73599
    D4        2.80667   0.00040   0.00015  -0.01824  -0.01817   2.78850
    D5        0.72527  -0.00190  -0.00049  -0.03938  -0.03968   0.68560
    D6       -1.41118  -0.00039  -0.00013  -0.03179  -0.03203  -1.44321
    D7       -3.13817  -0.00061  -0.00010   0.00811   0.00814  -3.13003
    D8       -1.03883  -0.00034  -0.00007   0.01152   0.01126  -1.02757
    D9        1.04162   0.00254   0.00076   0.04917   0.05025   1.09186
   D10       -2.40865  -0.00062  -0.00033  -0.02358  -0.02415  -2.43280
   D11       -3.14057  -0.00073  -0.00019  -0.00185  -0.00209   3.14053
   D12       -2.23888   0.00074   0.00015   0.00342   0.00362  -2.23525
   D13       -1.02101  -0.00175  -0.00045  -0.01318  -0.01402  -1.03504
   D14        1.03767   0.00197   0.00056   0.02243   0.02338   1.06104
   D15       -1.32809  -0.00097  -0.00037  -0.03674  -0.03709  -1.36518
   D16        0.79281  -0.00168  -0.00037  -0.04143  -0.04180   0.75101
   D17        2.87761   0.00133   0.00030  -0.00673  -0.00629   2.87133
   D18        1.80887  -0.00181  -0.00058  -0.07143  -0.07209   1.73677
   D19       -2.35342  -0.00252  -0.00058  -0.07611  -0.07680  -2.43022
   D20       -0.26861   0.00049   0.00009  -0.04141  -0.04129  -0.30990
   D21       -0.00526  -0.00088  -0.00023  -0.03300  -0.03323  -0.03850
   D22        3.14051  -0.00031  -0.00006  -0.01374  -0.01373   3.12679
   D23        3.14022  -0.00018  -0.00005  -0.00392  -0.00425   3.13597
   D24        0.00281   0.00039   0.00012   0.01535   0.01526   0.01807
   D25        3.14158   0.00018   0.00001   0.00978   0.00970  -3.13191
   D26        0.00035   0.00034   0.00008   0.01541   0.01545   0.01580
   D27       -0.00385  -0.00051  -0.00016  -0.01889  -0.01909  -0.02293
   D28        3.13811  -0.00035  -0.00009  -0.01326  -0.01334   3.12477
   D29       -0.00122  -0.00011  -0.00005  -0.00333  -0.00339  -0.00461
   D30        3.14018  -0.00016  -0.00006  -0.00573  -0.00586   3.13432
   D31        0.00313   0.00038   0.00013   0.01372   0.01390   0.01702
   D32       -3.13885   0.00021   0.00006   0.00787   0.00790  -3.13095
   D33       -3.14099   0.00017   0.00003   0.00638   0.00649  -3.13450
   D34       -0.00439  -0.00051  -0.00018  -0.01659  -0.01661  -0.02100
   D35        0.00284   0.00033   0.00012   0.01025   0.01041   0.01324
   D36       -3.13878   0.00033   0.00012   0.01042   0.01055  -3.12823
   D37        3.14059  -0.00011  -0.00003  -0.00396  -0.00396   3.13663
   D38       -0.00117  -0.00011  -0.00004  -0.00364  -0.00370  -0.00487
   D39       -0.00144  -0.00018  -0.00006  -0.00668  -0.00670  -0.00814
   D40        3.13998  -0.00017  -0.00006  -0.00635  -0.00644   3.13354
   D41       -0.00019  -0.00004  -0.00001  -0.00066  -0.00071  -0.00090
   D42        3.14143  -0.00004  -0.00002  -0.00082  -0.00085   3.14057
   D43       -3.14134   0.00003   0.00001   0.00210   0.00211  -3.13923
   D44        0.00028   0.00003   0.00001   0.00194   0.00196   0.00224
   D45        0.00351   0.00042   0.00013   0.01496   0.01510   0.01861
   D46       -3.13810   0.00042   0.00014   0.01511   0.01523  -3.12287
   D47        3.13988  -0.00024  -0.00007  -0.00842  -0.00848   3.13139
   D48       -0.00174  -0.00023  -0.00007  -0.00827  -0.00835  -0.01008
   D49        1.05079   0.00135   0.00051   0.04859   0.04887   1.09966
   D50       -1.02152  -0.00034   0.00006   0.02296   0.02301  -0.99851
   D51        3.13447   0.00087   0.00029   0.03345   0.03380  -3.11491
   D52       -1.64725   0.00100   0.00037   0.02522   0.02556  -1.62170
   D53        3.12704   0.00086   0.00025   0.02739   0.02744  -3.12871
   D54        1.05473  -0.00083  -0.00020   0.00176   0.00157   1.05630
   D55       -1.07246   0.00038   0.00003   0.01225   0.01236  -1.06010
   D56        0.42899   0.00051   0.00011   0.00402   0.00412   0.43312
   D57       -1.03694   0.00057   0.00014   0.03459   0.03457  -1.00237
   D58       -3.10924  -0.00112  -0.00030   0.00896   0.00870  -3.10054
   D59        1.04675   0.00009  -0.00007   0.01945   0.01949   1.06624
   D60        2.54820   0.00022   0.00000   0.01122   0.01125   2.55946
   D61        3.11444  -0.00049  -0.00016  -0.02138  -0.02159   3.09285
   D62        1.63594  -0.00168  -0.00051  -0.02915  -0.02963   1.60631
   D63        1.00635  -0.00054  -0.00028  -0.02566  -0.02595   0.98040
   D64       -1.08504  -0.00075  -0.00033  -0.02528  -0.02555  -1.11059
   D65        1.04998   0.00074   0.00026   0.00391   0.00411   1.05409
   D66       -0.42852  -0.00045  -0.00009  -0.00386  -0.00393  -0.43245
   D67       -1.05811   0.00069   0.00013  -0.00036  -0.00025  -1.05835
   D68        3.13369   0.00048   0.00009   0.00001   0.00015   3.13384
   D69       -1.04044  -0.00020   0.00009  -0.01818  -0.01816  -1.05860
   D70       -2.51894  -0.00139  -0.00026  -0.02595  -0.02620  -2.54515
   D71        3.13465  -0.00025  -0.00004  -0.02246  -0.02252   3.11213
   D72        1.04327  -0.00046  -0.00008  -0.02208  -0.02212   1.02114
   D73       -0.00106  -0.00019  -0.00005  -0.00788  -0.00792  -0.00898
   D74        3.14070  -0.00015  -0.00004  -0.00577  -0.00576   3.13493
   D75       -3.13860   0.00036   0.00012   0.01078   0.01083  -3.12777
   D76        0.00316   0.00040   0.00013   0.01288   0.01298   0.01614
   D77       -0.00016   0.00000  -0.00001   0.00099   0.00104   0.00087
   D78       -3.14158   0.00000   0.00000   0.00066   0.00076  -3.14082
   D79        3.14123  -0.00005  -0.00002  -0.00159  -0.00160   3.13962
   D80       -0.00019  -0.00005  -0.00001  -0.00192  -0.00188  -0.00207
   D81       -2.58371   0.00081   0.00028   0.00165   0.00187  -2.58184
   D82       -0.51577  -0.00023  -0.00006  -0.00333  -0.00343  -0.51920
   D83        1.62456  -0.00307  -0.00075  -0.03729  -0.03832   1.58623
   D84       -0.00106  -0.00009  -0.00003   0.00007   0.00004  -0.00102
   D85       -1.57822   0.00154   0.00060   0.04693   0.04750  -1.53072
   D86       -0.63203   0.00061   0.00010  -0.00126  -0.00119  -0.63321
   D87        3.13894  -0.00022  -0.00007   0.00020   0.00012   3.13906
   D88        1.26757  -0.00118  -0.00038  -0.01993  -0.02032   1.24725
   D89       -1.25093   0.00222   0.00073   0.02695   0.02770  -1.22323
   D90        0.62969  -0.00081  -0.00016   0.00156   0.00142   0.63111
   D91        3.13894  -0.00022  -0.00007   0.00020   0.00012   3.13906
   D92        1.60992   0.00041   0.00004  -0.00597  -0.00577   1.60415
   D93       -1.57781   0.00304   0.00085   0.02709   0.02821  -1.54960
   D94        0.51595   0.00015   0.00006   0.00287   0.00297   0.51893
   D95       -0.00106  -0.00009  -0.00003   0.00007   0.00004  -0.00102
   D96        2.63689  -0.00135  -0.00031  -0.01280  -0.01322   2.62367
         Item               Value     Threshold  Converged?
 Maximum Force            0.016627     0.000450     NO 
 RMS     Force            0.003338     0.000300     NO 
 Maximum Displacement     0.191071     0.001800     NO 
 RMS     Displacement     0.048784     0.001200     NO 
 Predicted change in Energy=-4.322377D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.016515    0.452906    0.362557
      2          8           0        2.621104   -2.114837    1.146396
      3          8           0        5.495073    0.267711   -0.599608
      4          8           0       -4.587670    0.563500    0.713069
      5          7           0       -0.069905    1.213583   -0.341262
      6          7           0       -1.988925    2.259260    0.418515
      7          7           0       -0.989309   -1.101846   -0.640984
      8          7           0       -3.366673   -1.211235   -0.022348
      9          7           0       -2.162594   -3.134368   -0.791966
     10          6           0        3.229968   -0.167070   -0.058679
     11          6           0        1.295958    1.044422   -0.726637
     12          6           0       -1.071497    0.233546   -0.292870
     13          6           0       -2.253940    0.909029    0.174605
     14          6           0        3.642691   -1.132322    1.051053
     15          6           0        4.287954    0.922423   -0.245609
     16          6           0       -0.685572    2.408581    0.117170
     17          6           0       -3.485826    0.151588    0.325463
     18          6           0       -2.153306   -1.782697   -0.482807
     19          1           0        3.083249   -0.743979   -1.016267
     20          1           0        1.350337    0.389150   -1.645279
     21          1           0        1.739377    2.063608   -0.925299
     22          1           0        3.754562   -0.588924    2.029513
     23          1           0        4.614382   -1.622603    0.768083
     24          1           0        4.413831    1.519294    0.700082
     25          1           0        3.975194    1.621640   -1.071343
     26          1           0       -0.123751    3.344847    0.198968
     27          1           0       -4.180134   -1.777504    0.069488
     28          1           0        2.892664   -2.707671    1.856936
     29          1           0        6.153542    0.962952   -0.715694
     30          1           0       -1.328084   -3.565304   -1.100259
     31          1           0       -2.977113   -3.679377   -0.687989
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.751952   0.000000
     3  O    3.613921   4.121257   0.000000
     4  O    6.614404   7.702446  10.172134   0.000000
     5  N    2.329622   4.531339   5.650699   4.684487   0.000000
     6  N    4.394268   6.396476   7.811086   3.117024   2.313729
     7  N    3.529777   4.154029   6.627564   4.189873   2.509252
     8  N    5.647674   6.167327   9.002835   2.276259   4.104890
     9  N    5.627292   5.261222   8.381588   4.671226   4.846355
    10  C    1.426281   2.369961   2.369038   7.889536   3.588205
    11  C    1.433679   3.904508   4.272234   6.076275   1.429235
    12  C    3.164415   4.606701   6.573819   3.672091   1.402141
    13  C    4.298855   5.818436   7.813955   2.419841   2.264703
    14  C    2.373063   1.420586   2.848875   8.410047   4.607079
    15  C    2.397864   3.733767   1.418132   8.934461   4.368622
    16  C    3.344570   5.696905   6.580081   4.357268   1.420291
    17  C    5.510709   6.565455   9.029163   1.238535   3.638801
    18  C    4.806242   5.055651   7.919313   3.586208   3.652162
    19  H    2.114619   2.601910   2.648399   7.971392   3.772275
    20  H    2.116427   3.959576   4.276331   6.391566   2.096959
    21  H    2.080802   4.746448   4.175713   6.705676   2.082581
    22  H    2.623921   2.095956   3.267335   8.523728   4.847283
    23  H    3.349793   2.087720   2.493889   9.458321   5.587231
    24  H    2.645417   4.076760   2.103507   9.052111   4.613214
    25  H    2.694148   4.551174   2.089423   8.810586   4.130660
    26  H    3.601502   6.183850   6.455825   5.284577   2.199326
    27  H    6.592349   6.894226   9.911620   2.461825   5.099931
    28  H    3.604172   0.964398   4.654034   8.244051   5.383783
    29  H    4.305551   5.041655   0.964582  10.843180   6.239736
    30  H    5.428829   4.769423   7.842074   5.564178   4.999685
    31  H    6.566257   6.095308   9.346938   4.749617   5.702029
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.663169   0.000000
     8  N    3.759905   2.458970   0.000000
     9  N    5.530520   2.351710   2.395946   0.000000
    10  C    5.775087   4.360640   6.678867   6.198572   0.000000
    11  C    3.684788   3.136279   5.227249   5.424771   2.377872
    12  C    2.334793   1.382466   2.725510   3.575254   4.326423
    13  C    1.397443   2.511593   2.402600   4.158325   5.593358
    14  C    6.604395   4.931464   7.091516   6.411415   1.527598
    15  C    6.451931   5.665994   7.949569   7.639741   1.530122
    16  C    1.346044   3.604185   4.506754   5.807961   4.690027
    17  C    2.586823   2.955963   1.411544   3.714444   6.734314
    18  C    4.144493   1.357744   1.418044   1.386608   5.636468
    19  H    6.066712   4.105439   6.542758   5.769154   1.127531
    20  H    4.348244   2.950528   5.238827   5.048169   2.521843
    21  H    3.967915   4.188873   6.132834   6.500932   2.819365
    22  H    6.610228   5.467993   7.437028   7.032266   2.194015
    23  H    7.667773   5.801553   8.030644   7.116643   2.172261
    24  H    6.451520   6.153271   8.277314   8.193421   2.195694
    25  H    6.180369   5.678809   7.939054   7.769820   2.186398
    26  H    2.169233   4.607362   5.596731   6.864332   4.862856
    27  H    4.606374   3.338061   0.995396   2.579467   7.584163
    28  H    7.111214   4.887534   6.704500   5.723145   3.199688
    29  H    8.322657   7.435677   9.789908   9.271029   3.202484
    30  H    6.055488   2.528701   3.295357   0.988513   5.780027
    31  H    6.121134   3.255340   2.585839   0.985539   7.159621
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.539787   0.000000
    13  C    3.665016   1.439785   0.000000
    14  C    3.661359   5.088742   6.301233   0.000000
    15  C    3.032872   5.403749   6.555390   2.513896   0.000000
    16  C    2.549392   2.246741   2.170652   5.669567   5.203483
    17  C    4.976899   2.493599   1.453967   7.279468   7.832750
    18  C    4.466484   2.296002   2.772672   6.030696   6.990262
    19  H    2.544931   4.329061   5.712810   2.176602   2.195933
    20  H    1.129709   2.778219   4.071003   3.852268   3.297431
    21  H    1.129082   3.413225   4.299932   4.212190   2.873939
    22  H    4.038430   5.418557   6.464258   1.124803   2.782959
    23  H    4.512112   6.074549   7.344061   1.124558   2.758856
    24  H    3.461526   5.720832   6.716227   2.783686   1.125359
    25  H    2.762301   5.291683   6.392363   3.492768   1.126303
    26  H    2.857319   3.289425   3.235970   5.912460   5.052616
    27  H    6.211655   3.720114   3.307376   7.910519   8.893672
    28  H    4.827268   5.383957   6.511396   1.921903   4.420985
    29  H    4.858279   7.274064   8.454661   3.716980   1.924329
    30  H    5.317402   3.892169   4.743643   5.937688   7.239475
    31  H    6.369844   4.370179   4.724460   7.302983   8.611240
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.602614   0.000000
    18  C    4.481186   2.484022   0.000000
    19  H    5.042551   6.764246   5.365167   0.000000
    20  H    3.365895   5.227689   4.282963   2.163936   0.000000
    21  H    2.661977   5.702891   5.490250   3.113971   1.863742
    22  H    5.688311   7.474982   6.529912   3.122735   4.499002
    23  H    6.690564   8.304038   6.884182   2.510031   4.530503
    24  H    5.209081   8.025929   7.445109   3.136671   4.020316
    25  H    4.873867   7.731684   7.035225   2.528785   2.956063
    26  H    1.094956   4.638583   5.556583   5.336679   3.782899
    27  H    5.453214   2.066151   2.100735   7.416452   6.182307
    28  H    6.481249   7.155830   5.638420   3.485355   4.922862
    29  H    7.039672   9.729323   8.751945   3.525714   4.925866
    30  H    6.130437   4.528115   2.059109   5.237059   4.807150
    31  H    6.554592   3.995268   2.078017   6.741833   6.016322
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.452843   0.000000
    23  H    4.972057   1.843635   0.000000
    24  H    3.176609   2.578101   3.149026   0.000000
    25  H    2.283756   3.814522   3.783803   1.827793   0.000000
    26  H    2.525231   5.819516   6.888350   4.916646   4.624336
    27  H    7.126314   8.259165   8.823579   9.226199   8.908706
    28  H    5.642340   2.293848   2.308092   4.638910   5.337567
    29  H    4.554145   3.962270   3.354952   2.310960   2.303379
    30  H    6.412845   6.669902   6.525158   7.878067   7.418219
    31  H    7.435286   7.889940   7.998829   9.142153   8.751132
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.535249   0.000000
    28  H    6.962800   7.354226   0.000000
    29  H    6.776019  10.719676   5.543034   0.000000
    30  H    7.133624   3.563527   5.224485   8.753726   0.000000
    31  H    7.633354   2.374480   6.471100  10.243088   1.703607
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.853211   -0.457583    0.346912
      2          8           0       -2.363513    2.127802    1.139766
      3          8           0       -5.318918   -0.137551   -0.626167
      4          8           0        4.740855   -0.818172    0.719205
      5          7           0        0.205579   -1.293313   -0.353141
      6          7           0        2.081197   -2.413656    0.408588
      7          7           0        1.212512    0.987096   -0.639782
      8          7           0        3.590110    1.004327   -0.012669
      9          7           0        2.461976    2.974624   -0.778047
     10          6           0       -3.040981    0.209389   -0.075737
     11          6           0       -1.151582   -1.071247   -0.742386
     12          6           0        1.243163   -0.351887   -0.297150
     13          6           0        2.397692   -1.073351    0.171394
     14          6           0       -3.421005    1.184848    1.036746
     15          6           0       -4.138548   -0.838714   -0.270926
     16          6           0        0.774220   -2.512546    0.102210
     17          6           0        3.656667   -0.363457    0.329666
     18          6           0        2.400740    1.622980   -0.474749
     19          1           0       -2.869277    0.784363   -1.030330
     20          1           0       -1.178021   -0.410558   -1.658373
     21          1           0       -1.632334   -2.072179   -0.946931
     22          1           0       -3.556699    0.641961    2.012473
     23          1           0       -4.372554    1.712538    0.752618
     24          1           0       -4.290134   -1.434370    0.671755
     25          1           0       -3.849407   -1.545751   -1.098606
     26          1           0        0.177280   -3.427333    0.178078
     27          1           0        4.423974    1.539184    0.084348
     28          1           0       -2.615080    2.727463    1.851934
     29          1           0       -6.002669   -0.807021   -0.747467
     30          1           0        1.645366    3.437953   -1.087291
     31          1           0        3.296054    3.488145   -0.668977
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7603411      0.2148585      0.1791926
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       782.1646415409 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.127322427652     A.U. after   14 cycles
             Convg  =    0.5046D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.002338472    0.000577135    0.001543026
      2        8           0.003867429    0.000526790    0.000146348
      3        8          -0.000522289    0.002547849    0.000857342
      4        8          -0.003570154   -0.000333508    0.000764643
      5        7          -0.004467713   -0.000385351   -0.002863090
      6        7           0.005894673   -0.001588620   -0.001283972
      7        7           0.000954082    0.004329562   -0.000061004
      8        7           0.003431867   -0.008332625   -0.003066495
      9        7          -0.000096501   -0.003562969   -0.002015249
     10        6          -0.002135910   -0.001710099   -0.001055998
     11        6          -0.002233781    0.000747616   -0.000558031
     12        6           0.002586012   -0.001293947   -0.000652526
     13        6          -0.005198096   -0.002945010    0.000506884
     14        6          -0.002821983   -0.003411276    0.003432863
     15        6           0.003616905    0.001825824   -0.002074318
     16        6          -0.003103396    0.002708294    0.002579427
     17        6           0.006990642    0.010513874    0.000773455
     18        6          -0.005596032    0.001702923    0.002634701
     19        1          -0.000327299    0.001216464    0.001479342
     20        1           0.000049619    0.000029184    0.001207978
     21        1          -0.000136010    0.000114849   -0.000500594
     22        1          -0.000711817   -0.000768900   -0.002240907
     23        1           0.000270086    0.002302956   -0.000132208
     24        1           0.000524965   -0.002237609   -0.001538784
     25        1           0.000268504   -0.001113653    0.001279136
     26        1           0.000535839   -0.000309509   -0.000232330
     27        1          -0.000693023   -0.000180423    0.000281286
     28        1          -0.001039787   -0.000189141    0.000320246
     29        1           0.000671168   -0.000640060   -0.000110625
     30        1           0.001615327   -0.000250131   -0.000019207
     31        1          -0.000961798    0.000109512    0.000598660
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010513874 RMS     0.002559933

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007989758 RMS     0.001219322
 Search for a local minimum.
 Step number   3 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2    3
 DE= -4.31D-03 DEPred=-4.32D-03 R= 9.98D-01
 SS=  1.41D+00  RLast= 2.73D-01 DXNew= 8.4853D-01 8.1789D-01
 Trust test= 9.98D-01 RLast= 2.73D-01 DXMaxT set to 8.18D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00897   0.01085   0.01244   0.01350   0.01376
     Eigenvalues ---    0.01378   0.01412   0.01567   0.01618   0.01630
     Eigenvalues ---    0.01645   0.01985   0.02007   0.02074   0.02079
     Eigenvalues ---    0.02082   0.02219   0.02265   0.02382   0.02422
     Eigenvalues ---    0.02551   0.03208   0.03458   0.04552   0.04797
     Eigenvalues ---    0.05533   0.05751   0.06278   0.06791   0.06996
     Eigenvalues ---    0.07804   0.08393   0.08751   0.10339   0.11218
     Eigenvalues ---    0.11332   0.11984   0.13877   0.14463   0.15605
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16005   0.16166
     Eigenvalues ---    0.20904   0.22420   0.23357   0.23992   0.24037
     Eigenvalues ---    0.24975   0.24995   0.24999   0.25000   0.25129
     Eigenvalues ---    0.26052   0.26249   0.30217   0.31117   0.33828
     Eigenvalues ---    0.34056   0.34182   0.34328   0.34695   0.35775
     Eigenvalues ---    0.38866   0.39464   0.39786   0.41837   0.41895
     Eigenvalues ---    0.42016   0.42566   0.43639   0.44500   0.45086
     Eigenvalues ---    0.45281   0.48128   0.48424   0.50336   0.52025
     Eigenvalues ---    0.52847   0.52899   0.53117   0.57640   0.60649
     Eigenvalues ---    0.86259   0.958751000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.61650142D-03 EMin= 8.97201729D-03
 Quartic linear search produced a step of  0.06119.
 Iteration  1 RMS(Cart)=  0.07362450 RMS(Int)=  0.00181574
 Iteration  2 RMS(Cart)=  0.00256079 RMS(Int)=  0.00006289
 Iteration  3 RMS(Cart)=  0.00000390 RMS(Int)=  0.00006287
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006287
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69528   0.00202  -0.00040   0.00465   0.00426   2.69954
    R2        2.70926   0.00390  -0.00009   0.00996   0.00987   2.71913
    R3        2.68452  -0.00224  -0.00041  -0.00625  -0.00666   2.67785
    R4        1.82245   0.00006  -0.00042  -0.00072  -0.00114   1.82131
    R5        2.67988  -0.00094  -0.00047  -0.00318  -0.00365   2.67624
    R6        1.82280   0.00001  -0.00040  -0.00079  -0.00119   1.82160
    R7        2.34049   0.00330   0.00019   0.00446   0.00466   2.34515
    R8        2.70086   0.00107  -0.00180  -0.00004  -0.00184   2.69902
    R9        2.64966  -0.00093  -0.00089  -0.00158  -0.00244   2.64722
   R10        2.68396   0.00035   0.00061   0.00311   0.00375   2.68771
   R11        2.64079   0.00047  -0.00034   0.00159   0.00122   2.64201
   R12        2.54366  -0.00391  -0.00043  -0.00640  -0.00684   2.53682
   R13        2.61248  -0.00170  -0.00048  -0.00312  -0.00360   2.60889
   R14        2.56576   0.00306   0.00052   0.00734   0.00786   2.57363
   R15        2.66743   0.00799  -0.00058   0.01837   0.01779   2.68522
   R16        2.67972  -0.00321  -0.00161  -0.00939  -0.01099   2.66872
   R17        1.88103   0.00069  -0.00123  -0.00074  -0.00197   1.87906
   R18        2.62031   0.00393   0.00001   0.00866   0.00867   2.62898
   R19        1.86802   0.00148  -0.00133   0.00073  -0.00060   1.86742
   R20        1.86240   0.00080  -0.00155  -0.00123  -0.00278   1.85962
   R21        2.88674   0.00207   0.00019   0.00802   0.00820   2.89494
   R22        2.89151   0.00256   0.00018   0.01094   0.01121   2.90272
   R23        2.13072  -0.00184   0.00130  -0.00290  -0.00160   2.12912
   R24        2.13484  -0.00100   0.00147   0.00008   0.00155   2.13639
   R25        2.13366   0.00014   0.00160   0.00377   0.00537   2.13903
   R26        2.72080  -0.00004   0.00103   0.00335   0.00436   2.72516
   R27        2.74760  -0.00387  -0.00226  -0.01271  -0.01498   2.73262
   R28        2.12557  -0.00230   0.00140  -0.00426  -0.00280   2.12277
   R29        2.12511  -0.00074   0.00141   0.00069   0.00209   2.12720
   R30        5.26040  -0.00001  -0.00059  -0.00379  -0.00444   5.25596
   R31        5.25903   0.00034  -0.00031   0.00428   0.00391   5.26294
   R32        2.12662  -0.00201   0.00137  -0.00325  -0.00172   2.12490
   R33        2.12841  -0.00170   0.00145  -0.00214  -0.00068   2.12772
   R34        2.06917  -0.00001   0.00037   0.00094   0.00131   2.07048
    A1        1.96337   0.00380  -0.00054   0.01542   0.01488   1.97825
    A2        1.84638   0.00167  -0.00042   0.00995   0.00952   1.85590
    A3        1.85288   0.00169  -0.00020   0.01048   0.01028   1.86316
    A4        2.22589  -0.00051   0.00008  -0.00238  -0.00251   2.22339
    A5        2.21539  -0.00081   0.00070  -0.00257  -0.00208   2.21331
    A6        1.84138   0.00131  -0.00082   0.00400   0.00309   1.84448
    A7        1.82527   0.00237  -0.00078   0.00839   0.00761   1.83288
    A8        1.98677   0.00164  -0.00073   0.00571   0.00499   1.99176
    A9        2.14281  -0.00064  -0.00141  -0.00400  -0.00540   2.13740
   A10        2.04602   0.00003   0.00001  -0.00120  -0.00120   2.04482
   A11        2.09436   0.00061   0.00140   0.00520   0.00659   2.10095
   A12        2.08156  -0.00023  -0.00123  -0.00388  -0.00525   2.07631
   A13        2.11892  -0.00060  -0.00030  -0.00453  -0.00497   2.11395
   A14        2.08235   0.00081   0.00151   0.00768   0.00905   2.09140
   A15        1.86500  -0.00018  -0.00086  -0.00200  -0.00282   1.86218
   A16        1.89108   0.00074  -0.00046   0.00455   0.00403   1.89511
   A17        1.94177  -0.00029   0.00049  -0.00058  -0.00010   1.94167
   A18        1.93035  -0.00075  -0.00045  -0.00727  -0.00782   1.92252
   A19        1.90585   0.00049   0.00140   0.00497   0.00640   1.91225
   A20        1.92894  -0.00003  -0.00016   0.00012   0.00005   1.92899
   A21        1.90106   0.00164   0.00029   0.00859   0.00888   1.90994
   A22        1.93293  -0.00037  -0.00111  -0.00359  -0.00472   1.92821
   A23        1.88464  -0.00063  -0.00169  -0.00564  -0.00735   1.87730
   A24        1.91125  -0.00073   0.00147  -0.00182  -0.00035   1.91089
   A25        1.89222  -0.00002  -0.00005   0.00142   0.00137   1.89359
   A26        1.94078   0.00016   0.00111   0.00132   0.00239   1.94317
   A27        2.24465   0.00053   0.00014   0.00336   0.00347   2.24811
   A28        1.84413  -0.00056   0.00027  -0.00038  -0.00007   1.84405
   A29        2.19415   0.00003  -0.00042  -0.00313  -0.00359   2.19056
   A30        1.93289  -0.00148   0.00018  -0.00569  -0.00552   1.92736
   A31        2.27302   0.00103   0.00002   0.00515   0.00517   2.27819
   A32        2.07728   0.00045  -0.00019   0.00054   0.00033   2.07761
   A33        1.86658   0.00068  -0.00117   0.00284   0.00202   1.86859
   A34        1.92545   0.00008   0.00199   0.00593   0.00774   1.93319
   A35        1.91424   0.00013   0.00069   0.00507   0.00570   1.91994
   A36        2.61892   0.00110   0.00027   0.01658   0.01678   2.63571
   A37        1.93216  -0.00051  -0.00021  -0.01044  -0.01080   1.92135
   A38        1.90301  -0.00039  -0.00191  -0.00397  -0.00592   1.89709
   A39        0.90378   0.00001   0.00043  -0.00105  -0.00059   0.90319
   A40        1.92152   0.00003   0.00060   0.00061   0.00112   1.92263
   A41        1.18310  -0.00012  -0.00061   0.00177   0.00118   1.18428
   A42        1.71550  -0.00119  -0.00168  -0.02455  -0.02621   1.68929
   A43        1.86536   0.00127  -0.00172   0.00855   0.00684   1.87220
   A44        1.68756   0.00041  -0.00082  -0.00252  -0.00330   1.68425
   A45        1.93844  -0.00070   0.00127  -0.00352  -0.00223   1.93622
   A46        1.91768  -0.00012   0.00112   0.00484   0.00592   1.92360
   A47        0.90322  -0.00024   0.00042  -0.00460  -0.00423   0.89899
   A48        1.93085  -0.00063  -0.00033  -0.01011  -0.01052   1.92033
   A49        1.91728  -0.00017  -0.00098  -0.00186  -0.00284   1.91444
   A50        1.18367  -0.00028  -0.00073  -0.00172  -0.00243   1.18125
   A51        2.65359  -0.00021  -0.00064  -0.00246  -0.00312   2.65048
   A52        1.89429   0.00034   0.00066   0.00214   0.00277   1.89706
   A53        1.98085  -0.00163   0.00114  -0.00626  -0.00510   1.97575
   A54        2.11897   0.00013  -0.00086  -0.00175  -0.00266   2.11632
   A55        2.18335   0.00150  -0.00028   0.00809   0.00775   2.19110
   A56        2.06384  -0.00192  -0.00335  -0.01502  -0.01837   2.04548
   A57        2.23060   0.00179   0.00198   0.01111   0.01308   2.24369
   A58        1.98874   0.00013   0.00137   0.00391   0.00528   1.99402
   A59        2.17646  -0.00160   0.00137  -0.00314  -0.00176   2.17470
   A60        2.05849   0.00006  -0.00225  -0.00456  -0.00681   2.05168
   A61        2.04824   0.00154   0.00088   0.00770   0.00856   2.05680
   A62        1.12660   0.00103  -0.00005  -0.00019  -0.00031   1.12629
   A63        1.12602   0.00118   0.00007   0.00329   0.00331   1.12933
    D1       -2.81489  -0.00023  -0.00086   0.00075  -0.00016  -2.81505
    D2        1.38787   0.00036   0.00041   0.00801   0.00849   1.39636
    D3       -0.73599   0.00008   0.00060   0.00522   0.00581  -0.73018
    D4        2.78850  -0.00087  -0.00111  -0.04847  -0.04958   2.73891
    D5        0.68560  -0.00079  -0.00243  -0.04950  -0.05189   0.63371
    D6       -1.44321  -0.00034  -0.00196  -0.04524  -0.04724  -1.49044
    D7       -3.13003   0.00034   0.00050   0.02638   0.02704  -3.10299
    D8       -1.02757   0.00018   0.00069   0.01887   0.01961  -1.00796
    D9        1.09186   0.00035   0.00307   0.02677   0.02987   1.12174
   D10       -2.43280   0.00020  -0.00148   0.00384   0.00212  -2.43068
   D11        3.14053   0.00032  -0.00013   0.00843   0.00837  -3.13428
   D12       -2.23525   0.00007   0.00022   0.00211   0.00229  -2.23297
   D13       -1.03504  -0.00006  -0.00086  -0.00057  -0.00147  -1.03651
   D14        1.06104  -0.00015   0.00143   0.00300   0.00445   1.06549
   D15       -1.36518  -0.00050  -0.00227  -0.04947  -0.05176  -1.41694
   D16        0.75101  -0.00039  -0.00256  -0.04965  -0.05224   0.69878
   D17        2.87133  -0.00064  -0.00038  -0.04826  -0.04867   2.82265
   D18        1.73677  -0.00107  -0.00441  -0.08580  -0.09018   1.64659
   D19       -2.43022  -0.00095  -0.00470  -0.08598  -0.09066  -2.52088
   D20       -0.30990  -0.00121  -0.00253  -0.08459  -0.08709  -0.39700
   D21       -0.03850  -0.00066  -0.00203  -0.03592  -0.03798  -0.07648
   D22        3.12679  -0.00055  -0.00084  -0.02932  -0.03016   3.09662
   D23        3.13597  -0.00016  -0.00026  -0.00569  -0.00597   3.13000
   D24        0.01807  -0.00005   0.00093   0.00091   0.00185   0.01992
   D25       -3.13191   0.00064   0.00059   0.03289   0.03349  -3.09842
   D26        0.01580   0.00033   0.00095   0.02052   0.02151   0.03731
   D27       -0.02293   0.00015  -0.00117   0.00290   0.00171  -0.02123
   D28        3.12477  -0.00016  -0.00082  -0.00947  -0.01027   3.11450
   D29       -0.00461   0.00013  -0.00021   0.00576   0.00556   0.00094
   D30        3.13432   0.00005  -0.00036   0.00122   0.00086   3.13518
   D31        0.01702  -0.00019   0.00085  -0.00538  -0.00452   0.01251
   D32       -3.13095   0.00013   0.00048   0.00748   0.00802  -3.12293
   D33       -3.13450  -0.00001   0.00040   0.00056   0.00098  -3.13352
   D34       -0.02100  -0.00015  -0.00102  -0.00721  -0.00820  -0.02920
   D35        0.01324   0.00009   0.00064   0.00468   0.00533   0.01857
   D36       -3.12823  -0.00002   0.00065  -0.00097  -0.00029  -3.12851
   D37        3.13663  -0.00004  -0.00024  -0.00230  -0.00251   3.13411
   D38       -0.00487   0.00000  -0.00023  -0.00045  -0.00067  -0.00555
   D39       -0.00814  -0.00006  -0.00041  -0.00417  -0.00455  -0.01270
   D40        3.13354  -0.00002  -0.00039  -0.00233  -0.00271   3.13083
   D41       -0.00090  -0.00002  -0.00004  -0.00110  -0.00114  -0.00204
   D42        3.14057   0.00009  -0.00005   0.00452   0.00449  -3.13813
   D43       -3.13923   0.00000   0.00013   0.00083   0.00097  -3.13825
   D44        0.00224   0.00012   0.00012   0.00646   0.00660   0.00884
   D45        0.01861   0.00040   0.00092   0.02025   0.02117   0.03978
   D46       -3.12287   0.00030   0.00093   0.01502   0.01595  -3.10692
   D47        3.13139  -0.00018  -0.00052  -0.00906  -0.00958   3.12182
   D48       -0.01008  -0.00029  -0.00051  -0.01429  -0.01480  -0.02489
   D49        1.09966   0.00020   0.00299   0.03025   0.03311   1.13277
   D50       -0.99851  -0.00001   0.00141   0.02729   0.02869  -0.96982
   D51       -3.11491   0.00053   0.00207   0.03573   0.03781  -3.07710
   D52       -1.62170  -0.00073   0.00156   0.00574   0.00733  -1.61436
   D53       -3.12871   0.00058   0.00168   0.03060   0.03210  -3.09661
   D54        1.05630   0.00036   0.00010   0.02764   0.02767   1.08398
   D55       -1.06010   0.00091   0.00076   0.03608   0.03680  -1.02330
   D56        0.43312  -0.00036   0.00025   0.00609   0.00632   0.43943
   D57       -1.00237   0.00038   0.00212   0.02934   0.03132  -0.97105
   D58       -3.10054   0.00016   0.00053   0.02638   0.02690  -3.07365
   D59        1.06624   0.00071   0.00119   0.03482   0.03602   1.10226
   D60        2.55946  -0.00055   0.00069   0.00483   0.00554   2.56500
   D61        3.09285  -0.00053  -0.00132  -0.02526  -0.02662   3.06623
   D62        1.60631   0.00006  -0.00181  -0.01322  -0.01499   1.59132
   D63        0.98040  -0.00011  -0.00159  -0.02043  -0.02203   0.95837
   D64       -1.11059  -0.00002  -0.00156  -0.01550  -0.01709  -1.12768
   D65        1.05409  -0.00033   0.00025  -0.02144  -0.02119   1.03291
   D66       -0.43245   0.00026  -0.00024  -0.00941  -0.00956  -0.44201
   D67       -1.05835   0.00009  -0.00002  -0.01661  -0.01660  -1.07495
   D68        3.13384   0.00018   0.00001  -0.01168  -0.01166   3.12218
   D69       -1.05860  -0.00042  -0.00111  -0.02294  -0.02409  -1.08269
   D70       -2.54515   0.00016  -0.00160  -0.01091  -0.01246  -2.55760
   D71        3.11213   0.00000  -0.00138  -0.01811  -0.01950   3.09264
   D72        1.02114   0.00008  -0.00135  -0.01318  -0.01456   1.00659
   D73       -0.00898  -0.00005  -0.00048  -0.00419  -0.00467  -0.01365
   D74        3.13493   0.00001  -0.00035  -0.00024  -0.00059   3.13434
   D75       -3.12777   0.00005   0.00066   0.00204   0.00269  -3.12508
   D76        0.01614   0.00011   0.00079   0.00600   0.00677   0.02291
   D77        0.00087   0.00009   0.00006   0.00517   0.00527   0.00614
   D78       -3.14082   0.00004   0.00005   0.00310   0.00317  -3.13765
   D79        3.13962   0.00001  -0.00010   0.00030   0.00022   3.13984
   D80       -0.00207  -0.00004  -0.00012  -0.00176  -0.00188  -0.00395
   D81       -2.58184  -0.00103   0.00011  -0.01298  -0.01293  -2.59477
   D82       -0.51920  -0.00047  -0.00021  -0.01224  -0.01236  -0.53156
   D83        1.58623  -0.00127  -0.00235  -0.02358  -0.02594   1.56030
   D84       -0.00102   0.00014   0.00000   0.00397   0.00397   0.00295
   D85       -1.53072  -0.00009   0.00291   0.01936   0.02244  -1.50828
   D86       -0.63321  -0.00057  -0.00007  -0.01442  -0.01458  -0.64780
   D87        3.13906   0.00033   0.00001   0.00983   0.00983  -3.13429
   D88        1.24725  -0.00014  -0.00124  -0.00024  -0.00149   1.24577
   D89       -1.22323  -0.00057   0.00170   0.00705   0.00879  -1.21444
   D90        0.63111   0.00076   0.00009   0.02045   0.02065   0.65176
   D91        3.13906   0.00033   0.00001   0.00982   0.00984  -3.13428
   D92        1.60415   0.00001  -0.00035   0.00725   0.00692   1.61106
   D93       -1.54960  -0.00052   0.00173   0.00608   0.00779  -1.54181
   D94        0.51893   0.00022   0.00018   0.00800   0.00817   0.52710
   D95       -0.00102   0.00014   0.00000   0.00397   0.00397   0.00295
   D96        2.62367  -0.00016  -0.00081   0.00088   0.00004   2.62370
         Item               Value     Threshold  Converged?
 Maximum Force            0.007990     0.000450     NO 
 RMS     Force            0.001219     0.000300     NO 
 Maximum Displacement     0.328078     0.001800     NO 
 RMS     Displacement     0.074643     0.001200     NO 
 Predicted change in Energy=-8.771808D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.034206    0.506818    0.366263
      2          8           0        2.628782   -2.046089    1.274460
      3          8           0        5.504868    0.184614   -0.624324
      4          8           0       -4.574586    0.506190    0.800773
      5          7           0       -0.082653    1.215411   -0.336993
      6          7           0       -1.975615    2.225702    0.514728
      7          7           0       -1.011681   -1.084605   -0.710117
      8          7           0       -3.369020   -1.231126   -0.035583
      9          7           0       -2.178610   -3.118377   -0.922380
     10          6           0        3.225033   -0.166627   -0.044973
     11          6           0        1.280720    1.053864   -0.730751
     12          6           0       -1.080207    0.232529   -0.302173
     13          6           0       -2.253564    0.887278    0.221437
     14          6           0        3.644164   -1.069901    1.119179
     15          6           0        4.312081    0.883805   -0.317693
     16          6           0       -0.685004    2.393142    0.185496
     17          6           0       -3.473858    0.126150    0.371765
     18          6           0       -2.172503   -1.778312   -0.548729
     19          1           0        3.043021   -0.794177   -0.962832
     20          1           0        1.335339    0.369002   -1.628570
     21          1           0        1.710260    2.074655   -0.964713
     22          1           0        3.759138   -0.462231    2.056926
     23          1           0        4.619479   -1.567077    0.857077
     24          1           0        4.450864    1.537986    0.586282
     25          1           0        4.005474    1.530087   -1.187209
     26          1           0       -0.114612    3.321946    0.296975
     27          1           0       -4.181118   -1.797196    0.058227
     28          1           0        2.885165   -2.585998    2.030547
     29          1           0        6.182897    0.850102   -0.787425
     30          1           0       -1.342403   -3.526053   -1.255679
     31          1           0       -2.983957   -3.673215   -0.812991
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.774108   0.000000
     3  O    3.623612   4.105275   0.000000
     4  O    6.623061   7.656828  10.184778   0.000000
     5  N    2.340463   4.537184   5.689068   4.687746   0.000000
     6  N    4.365234   6.326599   7.837161   3.129408   2.308554
     7  N    3.601201   4.256286   6.639555   4.184221   2.508462
     8  N    5.690060   6.193061   9.005377   2.274016   4.108113
     9  N    5.705301   5.393230   8.368657   4.674125   4.849477
    10  C    1.428535   2.372509   2.378374   7.874137   3.596678
    11  C    1.438902   3.930375   4.313971   6.077015   1.428261
    12  C    3.197125   4.629738   6.593124   3.674515   1.400850
    13  C    4.307053   5.792305   7.835963   2.422395   2.265473
    14  C    2.375897   1.417059   2.841800   8.374563   4.607847
    15  C    2.408034   3.735334   1.416203   8.964731   4.407270
    16  C    3.314363   5.645688   6.621775   4.366692   1.422277
    17  C    5.521206   6.540313   9.033999   1.241000   3.631679
    18  C    4.873954   5.142768   7.924696   3.579122   3.657140
    19  H    2.115841   2.596990   2.670826   7.926487   3.768283
    20  H    2.118199   3.991647   4.292724   6.391224   2.096493
    21  H    2.081958   4.778923   4.252901   6.713889   2.084915
    22  H    2.602458   2.097275   3.264213   8.483320   4.827493
    23  H    3.350459   2.089626   2.459041   9.425096   5.592682
    24  H    2.636655   4.079113   2.099549   9.086768   4.637808
    25  H    2.710397   4.554572   2.091726   8.866672   4.187443
    26  H    3.542198   6.107166   6.501553   5.298458   2.200097
    27  H    6.635783   6.922132   9.910185   2.451893   5.101902
    28  H    3.613790   0.963795   4.646232   8.168344   5.372513
    29  H    4.319777   5.027029   0.963950  10.879526   6.292333
    30  H    5.504201   4.935809   7.813628   5.561923   4.991235
    31  H    6.636661   6.205467   9.326231   4.754131   5.704629
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658899   0.000000
     8  N    3.767503   2.456321   0.000000
     9  N    5.537659   2.354360   2.401084   0.000000
    10  C    5.751803   4.385755   6.679430   6.219488   0.000000
    11  C    3.678061   3.135056   5.227286   5.423217   2.395881
    12  C    2.332771   1.380564   2.729839   3.580464   4.331348
    13  C    1.398090   2.509659   2.407890   4.166438   5.585402
    14  C    6.542803   5.002343   7.109446   6.501455   1.531935
    15  C    6.482957   5.689558   7.971940   7.649325   1.536052
    16  C    1.342426   3.606045   4.515322   5.816794   4.679094
    17  C    2.583271   2.949358   1.420958   3.725512   6.718224
    18  C    4.147509   1.361904   1.412227   1.391196   5.655501
    19  H    6.040658   4.072938   6.493457   5.715678   1.126682
    20  H    4.359298   2.909473   5.218143   5.000836   2.523018
    21  H    3.974574   4.177883   6.131114   6.487888   2.857237
    22  H    6.518493   5.550188   7.468629   7.154595   2.188751
    23  H    7.615618   5.865053   8.045236   7.196320   2.172426
    24  H    6.463567   6.196614   8.318971   8.240613   2.192452
    25  H    6.257307   5.677682   7.958248   7.740882   2.189207
    26  H    2.170829   4.608324   5.606445   6.872021   4.841518
    27  H    4.610460   3.338184   0.994353   2.591746   7.584226
    28  H    7.005522   4.995080   6.724537   5.886002   3.205722
    29  H    8.375511   7.450572   9.804891   9.256449   3.214643
    30  H    6.051279   2.523427   3.295831   0.988196   5.797674
    31  H    6.129993   3.255973   2.591609   0.984070   7.171999
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.536188   0.000000
    13  C    3.664093   1.442092   0.000000
    14  C    3.676749   5.102573   6.278510   0.000000
    15  C    3.064097   5.431498   6.587744   2.515487   0.000000
    16  C    2.548969   2.249945   2.174696   5.621932   5.244249
    17  C    4.968119   2.488990   1.446040   7.256405   7.853040
    18  C    4.469798   2.301604   2.775805   6.092403   7.013563
    19  H    2.564142   4.300187   5.681866   2.184529   2.200532
    20  H    1.130531   2.759134   4.070794   3.866683   3.293086
    21  H    1.131926   3.408679   4.304500   4.239200   2.933638
    22  H    4.026443   5.428379   6.429835   1.123322   2.785027
    23  H    4.531870   6.088421   7.325751   1.125665   2.735214
    24  H    3.466808   5.752070   6.745805   2.781333   1.124448
    25  H    2.803467   5.322697   6.447717   3.494267   1.125943
    26  H    2.854359   3.291785   3.241671   5.838898   5.090968
    27  H    6.211498   3.723616   3.308852   7.930298   8.914231
    28  H    4.842273   5.395354   6.460887   1.924896   4.426042
    29  H    4.906737   7.305446   8.496650   3.710352   1.929180
    30  H    5.303957   3.886497   4.742317   6.044707   7.231863
    31  H    6.367064   4.374933   4.733034   7.378517   8.616491
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.598841   0.000000
    18  C    4.489183   2.483508   0.000000
    19  H    5.037442   6.715494   5.323691   0.000000
    20  H    3.386704   5.214278   4.252290   2.170799   0.000000
    21  H    2.676136   5.697186   5.485822   3.163297   1.868294
    22  H    5.604088   7.449979   6.611041   3.121210   4.488723
    23  H    6.653713   8.282793   6.939159   2.528767   4.551090
    24  H    5.221978   8.052361   7.493668   3.133809   3.997322
    25  H    4.962838   7.768002   7.037084   2.525641   2.944918
    26  H    1.095651   4.637158   5.564419   5.338560   3.811818
    27  H    5.458749   2.073109   2.098402   7.364563   6.161899
    28  H    6.398605   7.109464   5.734546   3.492257   4.952083
    29  H    7.106026   9.752986   8.762319   3.548696   4.943460
    30  H    6.127481   4.531033   2.059962   5.175022   4.741393
    31  H    6.563753   4.009841   2.078208   6.681001   5.971684
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.445672   0.000000
    23  H    5.004466   1.844047   0.000000
    24  H    3.194449   2.577237   3.121406   0.000000
    25  H    2.369402   3.815027   3.761453   1.828579   0.000000
    26  H    2.545142   5.694151   6.828461   4.910171   4.731667
    27  H    7.123621   8.296059   8.839775   9.268947   8.924249
    28  H    5.663362   2.296717   2.328751   4.641612   5.343332
    29  H    4.640629   3.960702   3.315330   2.315209   2.315896
    30  H    6.385244   6.810732   6.621583   7.911968   7.359961
    31  H    7.422715   8.001010   8.064563   9.186465   8.721613
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.542101   0.000000
    28  H    6.848922   7.378658   0.000000
    29  H    6.851609  10.730150   5.533786   0.000000
    30  H    7.128344   3.574017   5.436480   8.717805   0.000000
    31  H    7.641821   2.389909   6.611681  10.222145   1.706555
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.874489   -0.515550    0.328228
      2          8           0       -2.366092    2.030303    1.314450
      3          8           0       -5.325465   -0.019157   -0.659153
      4          8           0        4.727160   -0.802265    0.776526
      5          7           0        0.213646   -1.289016   -0.392334
      6          7           0        2.060304   -2.402883    0.431423
      7          7           0        1.238243    0.981027   -0.691481
      8          7           0        3.597313    1.008691   -0.007714
      9          7           0        2.488981    2.970323   -0.837655
     10          6           0       -3.035045    0.219125   -0.064294
     11          6           0       -1.140532   -1.058947   -0.783738
     12          6           0        1.250862   -0.349870   -0.324725
     13          6           0        2.394353   -1.068647    0.180662
     14          6           0       -3.420433    1.102328    1.126610
     15          6           0       -4.163659   -0.776370   -0.371984
     16          6           0        0.765003   -2.506380    0.094392
     17          6           0        3.644555   -0.363780    0.357268
     18          6           0        2.426198    1.620684   -0.506051
     19          1           0       -2.824115    0.866850   -0.961720
     20          1           0       -1.163729   -0.344805   -1.659845
     21          1           0       -1.611112   -2.053289   -1.050374
     22          1           0       -3.563627    0.471060    2.044678
     23          1           0       -4.373459    1.647402    0.878100
     24          1           0       -4.332450   -1.452050    0.510823
     25          1           0       -3.881076   -1.407432   -1.260609
     26          1           0        0.156320   -3.413772    0.175604
     27          1           0        4.431797    1.537435    0.105447
     28          1           0       -2.602506    2.556583    2.086485
     29          1           0       -6.029871   -0.650584   -0.844392
     30          1           0        1.671485    3.422468   -1.159829
     31          1           0        3.316202    3.487644   -0.709289
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7554927      0.2126927      0.1797240
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       781.2122495915 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.128441288460     A.U. after   14 cycles
             Convg  =    0.6040D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.002466845    0.001764984   -0.000560958
      2        8           0.001369738   -0.000623035   -0.000722282
      3        8          -0.000769146   -0.000308425    0.000101930
      4        8           0.001614424   -0.000535365   -0.000613577
      5        7          -0.001844772    0.000209619   -0.002713869
      6        7           0.001151971    0.000732032   -0.000463920
      7        7          -0.000065854    0.001460263    0.000406520
      8        7           0.003520834   -0.000794765   -0.001228191
      9        7          -0.000167987    0.002953549   -0.000505894
     10        6          -0.002054063    0.000059288   -0.001063407
     11        6           0.003686479   -0.001212848   -0.000170925
     12        6          -0.000550064   -0.001677299   -0.000378446
     13        6           0.000413107   -0.001534317   -0.000208893
     14        6          -0.001243362    0.000121767    0.000306560
     15        6          -0.000906624    0.001058235   -0.000660719
     16        6          -0.000544047    0.000082962    0.002907049
     17        6          -0.003191567    0.002749989    0.001565931
     18        6          -0.000113930   -0.000962015    0.000031865
     19        1          -0.000255537    0.001273608    0.001721820
     20        1           0.000027396    0.000843052    0.001589395
     21        1          -0.000840095   -0.001670274    0.000084335
     22        1          -0.000684456   -0.001140865   -0.000897508
     23        1          -0.000594485    0.001875437    0.000199806
     24        1           0.000630794   -0.001393371   -0.001054897
     25        1           0.000473540   -0.001212193    0.001261189
     26        1          -0.000096474   -0.000541890   -0.000505079
     27        1          -0.001196121   -0.000547841    0.000273050
     28        1          -0.000092451    0.000149240    0.000735038
     29        1          -0.000033250    0.000593216    0.000039809
     30        1           0.001323075   -0.000822807   -0.000145766
     31        1          -0.001433919   -0.000949930    0.000670036
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003686479 RMS     0.001265603

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003671304 RMS     0.000684827
 Search for a local minimum.
 Step number   4 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3    4
 DE= -1.12D-03 DEPred=-8.77D-04 R= 1.28D+00
 SS=  1.41D+00  RLast= 2.60D-01 DXNew= 1.3755D+00 7.8117D-01
 Trust test= 1.28D+00 RLast= 2.60D-01 DXMaxT set to 8.18D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00485   0.00973   0.01233   0.01307   0.01376
     Eigenvalues ---    0.01378   0.01414   0.01566   0.01609   0.01622
     Eigenvalues ---    0.01632   0.01982   0.02001   0.02063   0.02079
     Eigenvalues ---    0.02086   0.02222   0.02303   0.02383   0.02426
     Eigenvalues ---    0.02504   0.03183   0.03480   0.04562   0.04788
     Eigenvalues ---    0.05515   0.05731   0.06234   0.06737   0.06983
     Eigenvalues ---    0.07774   0.08314   0.08783   0.10349   0.11348
     Eigenvalues ---    0.11349   0.11944   0.13910   0.14437   0.15740
     Eigenvalues ---    0.16000   0.16000   0.16004   0.16052   0.16350
     Eigenvalues ---    0.22198   0.23306   0.23476   0.23868   0.24215
     Eigenvalues ---    0.24909   0.24989   0.24998   0.25024   0.25328
     Eigenvalues ---    0.26144   0.28621   0.30148   0.31145   0.33933
     Eigenvalues ---    0.34176   0.34320   0.34368   0.35690   0.36350
     Eigenvalues ---    0.39119   0.39354   0.39631   0.41816   0.41896
     Eigenvalues ---    0.41997   0.43051   0.44322   0.45074   0.45277
     Eigenvalues ---    0.47263   0.48066   0.48414   0.50547   0.52612
     Eigenvalues ---    0.52898   0.52963   0.55741   0.57661   0.61972
     Eigenvalues ---    0.86112   0.977941000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.32974482D-03 EMin= 4.85150048D-03
 Quartic linear search produced a step of  0.57253.
 Iteration  1 RMS(Cart)=  0.13795219 RMS(Int)=  0.00641414
 Iteration  2 RMS(Cart)=  0.00988159 RMS(Int)=  0.00024594
 Iteration  3 RMS(Cart)=  0.00004842 RMS(Int)=  0.00024520
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00024520
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69954  -0.00367   0.00244  -0.01225  -0.00981   2.68973
    R2        2.71913  -0.00218   0.00565  -0.00585  -0.00019   2.71894
    R3        2.67785  -0.00059  -0.00382  -0.00375  -0.00757   2.67029
    R4        1.82131   0.00047  -0.00065   0.00014  -0.00051   1.82080
    R5        2.67624  -0.00085  -0.00209  -0.00439  -0.00648   2.66976
    R6        1.82160   0.00038  -0.00068  -0.00008  -0.00076   1.82084
    R7        2.34515  -0.00181   0.00267  -0.00131   0.00136   2.34651
    R8        2.69902   0.00086  -0.00105  -0.00049  -0.00155   2.69748
    R9        2.64722  -0.00017  -0.00140  -0.00061  -0.00188   2.64534
   R10        2.68771   0.00014   0.00215   0.00366   0.00593   2.69364
   R11        2.64201   0.00069   0.00070   0.00283   0.00338   2.64538
   R12        2.53682  -0.00120  -0.00391  -0.00357  -0.00753   2.52928
   R13        2.60889  -0.00152  -0.00206  -0.00422  -0.00626   2.60263
   R14        2.57363  -0.00050   0.00450   0.00227   0.00678   2.58040
   R15        2.68522   0.00147   0.01019   0.00687   0.01704   2.70226
   R16        2.66872  -0.00089  -0.00629  -0.00695  -0.01326   2.65547
   R17        1.87906   0.00131  -0.00113   0.00116   0.00003   1.87909
   R18        2.62898  -0.00114   0.00496  -0.00133   0.00364   2.63262
   R19        1.86742   0.00151  -0.00034   0.00157   0.00123   1.86865
   R20        1.85962   0.00178  -0.00159   0.00168   0.00009   1.85971
   R21        2.89494  -0.00023   0.00469  -0.00081   0.00380   2.89874
   R22        2.90272  -0.00101   0.00642  -0.00546   0.00135   2.90407
   R23        2.12912  -0.00207  -0.00092  -0.00568  -0.00660   2.12252
   R24        2.13639  -0.00177   0.00089  -0.00347  -0.00258   2.13381
   R25        2.13903  -0.00184   0.00308  -0.00293   0.00015   2.13918
   R26        2.72516  -0.00015   0.00250   0.00457   0.00703   2.73219
   R27        2.73262  -0.00038  -0.00858  -0.00611  -0.01469   2.71793
   R28        2.12277  -0.00112  -0.00160  -0.00328  -0.00465   2.11812
   R29        2.12720  -0.00139   0.00120  -0.00201  -0.00081   2.12639
   R30        5.25596  -0.00056  -0.00254  -0.01247  -0.01522   5.24074
   R31        5.26294  -0.00020   0.00224   0.00379   0.00573   5.26867
   R32        2.12490  -0.00117  -0.00099  -0.00190  -0.00232   2.12258
   R33        2.12772  -0.00180  -0.00039  -0.00396  -0.00435   2.12337
   R34        2.07048  -0.00056   0.00075  -0.00090  -0.00015   2.07033
    A1        1.97825  -0.00289   0.00852  -0.01483  -0.00631   1.97194
    A2        1.85590  -0.00017   0.00545  -0.00145   0.00401   1.85991
    A3        1.86316  -0.00083   0.00589  -0.00677  -0.00089   1.86227
    A4        2.22339  -0.00010  -0.00144  -0.00159  -0.00402   2.21937
    A5        2.21331  -0.00022  -0.00119  -0.00103  -0.00321   2.21009
    A6        1.84448   0.00029   0.00177  -0.00041   0.00091   1.84539
    A7        1.83288   0.00006   0.00435   0.00030   0.00458   1.83746
    A8        1.99176  -0.00026   0.00286  -0.00234   0.00056   1.99232
    A9        2.13740   0.00083  -0.00309   0.00165  -0.00146   2.13595
   A10        2.04482  -0.00067  -0.00069  -0.00540  -0.00608   2.03874
   A11        2.10095  -0.00016   0.00377   0.00375   0.00753   2.10848
   A12        2.07631   0.00026  -0.00300  -0.00195  -0.00572   2.07059
   A13        2.11395  -0.00034  -0.00285  -0.00487  -0.00848   2.10547
   A14        2.09140   0.00005   0.00518   0.00422   0.00863   2.10003
   A15        1.86218   0.00005  -0.00162  -0.00097  -0.00256   1.85962
   A16        1.89511  -0.00042   0.00231  -0.00927  -0.00711   1.88800
   A17        1.94167   0.00011  -0.00006   0.00046   0.00034   1.94201
   A18        1.92252   0.00047  -0.00448  -0.00180  -0.00660   1.91592
   A19        1.91225  -0.00004   0.00367   0.00782   0.01159   1.92384
   A20        1.92899  -0.00017   0.00003   0.00342   0.00372   1.93272
   A21        1.90994  -0.00039   0.00508  -0.00080   0.00429   1.91423
   A22        1.92821   0.00043  -0.00270   0.00099  -0.00173   1.92648
   A23        1.87730  -0.00022  -0.00421  -0.00827  -0.01248   1.86481
   A24        1.91089  -0.00024  -0.00020   0.00081   0.00061   1.91150
   A25        1.89359   0.00046   0.00079   0.00420   0.00499   1.89859
   A26        1.94317  -0.00004   0.00137   0.00296   0.00429   1.94747
   A27        2.24811  -0.00043   0.00198  -0.00093   0.00089   2.24900
   A28        1.84405  -0.00034  -0.00004  -0.00044  -0.00030   1.84375
   A29        2.19056   0.00077  -0.00206   0.00114  -0.00101   2.18955
   A30        1.92736  -0.00002  -0.00316  -0.00104  -0.00426   1.92311
   A31        2.27819  -0.00025   0.00296  -0.00032   0.00264   2.28083
   A32        2.07761   0.00027   0.00019   0.00137   0.00160   2.07921
   A33        1.86859   0.00096   0.00116   0.00298   0.00547   1.87407
   A34        1.93319  -0.00035   0.00443   0.00835   0.01197   1.94517
   A35        1.91994  -0.00004   0.00326   0.00253   0.00580   1.92574
   A36        2.63571   0.00072   0.00961   0.02135   0.03072   2.66642
   A37        1.92135  -0.00001  -0.00619  -0.00862  -0.01531   1.90605
   A38        1.89709  -0.00053  -0.00339  -0.00445  -0.00804   1.88905
   A39        0.90319  -0.00042  -0.00034  -0.00110  -0.00125   0.90195
   A40        1.92263  -0.00001   0.00064  -0.00096  -0.00042   1.92221
   A41        1.18428   0.00045   0.00068   0.00598   0.00667   1.19095
   A42        1.68929  -0.00065  -0.01501  -0.02878  -0.04369   1.64560
   A43        1.87220   0.00007   0.00392  -0.00278   0.00121   1.87342
   A44        1.68425   0.00011  -0.00189   0.00088  -0.00102   1.68324
   A45        1.93622  -0.00016  -0.00128   0.00158   0.00035   1.93657
   A46        1.92360  -0.00008   0.00339   0.00196   0.00530   1.92890
   A47        0.89899  -0.00034  -0.00242  -0.00653  -0.00910   0.88989
   A48        1.92033   0.00007  -0.00602  -0.00521  -0.01145   1.90888
   A49        1.91444   0.00012  -0.00162  -0.00154  -0.00316   1.91129
   A50        1.18125   0.00030  -0.00139  -0.00105  -0.00242   1.17883
   A51        2.65048  -0.00009  -0.00179  -0.00538  -0.00722   2.64326
   A52        1.89706  -0.00002   0.00159   0.00579   0.00739   1.90445
   A53        1.97575   0.00000  -0.00292   0.00111  -0.00165   1.97411
   A54        2.11632  -0.00036  -0.00152  -0.00506  -0.00672   2.10960
   A55        2.19110   0.00037   0.00444   0.00406   0.00837   2.19947
   A56        2.04548   0.00074  -0.01052  -0.00701  -0.01752   2.02795
   A57        2.24369   0.00069   0.00749   0.01027   0.01777   2.26146
   A58        1.99402  -0.00143   0.00302  -0.00326  -0.00024   1.99377
   A59        2.17470  -0.00018  -0.00101   0.00138   0.00037   2.17506
   A60        2.05168   0.00064  -0.00390  -0.00237  -0.00628   2.04539
   A61        2.05680  -0.00046   0.00490   0.00099   0.00588   2.06268
   A62        1.12629  -0.00004  -0.00018  -0.00551  -0.00574   1.12055
   A63        1.12933   0.00011   0.00189   0.00152   0.00334   1.13267
    D1       -2.81505   0.00006  -0.00009  -0.00976  -0.01000  -2.82505
    D2        1.39636  -0.00031   0.00486  -0.00223   0.00281   1.39917
    D3       -0.73018   0.00011   0.00333  -0.00062   0.00268  -0.72751
    D4        2.73891  -0.00097  -0.02839  -0.08563  -0.11401   2.62491
    D5        0.63371  -0.00069  -0.02971  -0.08675  -0.11643   0.51728
    D6       -1.49044  -0.00076  -0.02704  -0.08573  -0.11281  -1.60325
    D7       -3.10299   0.00014   0.01548   0.03656   0.05259  -3.05040
    D8       -1.00796   0.00052   0.01123   0.03272   0.04428  -0.96368
    D9        1.12174   0.00025   0.01710   0.03879   0.05588   1.17762
   D10       -2.43068   0.00012   0.00121   0.00316   0.00351  -2.42717
   D11       -3.13428   0.00012   0.00479   0.00450   0.00941  -3.12487
   D12       -2.23297  -0.00021   0.00131  -0.00182  -0.00060  -2.23357
   D13       -1.03651   0.00016  -0.00084  -0.00267  -0.00357  -1.04008
   D14        1.06549  -0.00002   0.00255   0.00691   0.00949   1.07498
   D15       -1.41694  -0.00050  -0.02964  -0.06466  -0.09437  -1.51131
   D16        0.69878  -0.00036  -0.02991  -0.06343  -0.09342   0.60536
   D17        2.82265  -0.00027  -0.02787  -0.05669  -0.08463   2.73802
   D18        1.64659  -0.00112  -0.05163  -0.12321  -0.17477   1.47182
   D19       -2.52088  -0.00098  -0.05190  -0.12198  -0.17381  -2.69469
   D20       -0.39700  -0.00089  -0.04986  -0.11525  -0.16503  -0.56203
   D21       -0.07648  -0.00040  -0.02174  -0.04036  -0.06216  -0.13863
   D22        3.09662  -0.00036  -0.01727  -0.03256  -0.04986   3.04677
   D23        3.13000   0.00013  -0.00342   0.00832   0.00490   3.13490
   D24        0.01992   0.00018   0.00106   0.01613   0.01720   0.03712
   D25       -3.09842   0.00024   0.01917   0.02536   0.04458  -3.05385
   D26        0.03731   0.00053   0.01232   0.04353   0.05587   0.09318
   D27       -0.02123  -0.00028   0.00098  -0.02299  -0.02205  -0.04328
   D28        3.11450   0.00001  -0.00588  -0.00482  -0.01075   3.10375
   D29        0.00094  -0.00013   0.00318  -0.00800  -0.00485  -0.00390
   D30        3.13518  -0.00008   0.00049  -0.00737  -0.00692   3.12826
   D31        0.01251   0.00025  -0.00259   0.01911   0.01654   0.02905
   D32       -3.12293  -0.00006   0.00459   0.00005   0.00462  -3.11831
   D33       -3.13352   0.00008   0.00056   0.00672   0.00730  -3.12622
   D34       -0.02920   0.00000  -0.00470  -0.00254  -0.00722  -0.03642
   D35        0.01857  -0.00003   0.00305   0.00042   0.00348   0.02205
   D36       -3.12851  -0.00005  -0.00016  -0.00144  -0.00157  -3.13008
   D37        3.13411  -0.00002  -0.00144  -0.00184  -0.00327   3.13084
   D38       -0.00555  -0.00004  -0.00039  -0.00403  -0.00441  -0.00996
   D39       -0.01270   0.00000  -0.00261  -0.00121  -0.00380  -0.01650
   D40        3.13083  -0.00002  -0.00155  -0.00340  -0.00494   3.12589
   D41       -0.00204   0.00005  -0.00065   0.00301   0.00235   0.00031
   D42       -3.13813   0.00006   0.00257   0.00489   0.00748  -3.13065
   D43       -3.13825   0.00003   0.00056   0.00239   0.00294  -3.13531
   D44        0.00884   0.00004   0.00378   0.00426   0.00807   0.01691
   D45        0.03978   0.00034   0.01212   0.02649   0.03857   0.07835
   D46       -3.10692   0.00032   0.00913   0.02476   0.03385  -3.07308
   D47        3.12182  -0.00033  -0.00548  -0.02375  -0.02919   3.09263
   D48       -0.02489  -0.00035  -0.00847  -0.02548  -0.03391  -0.05879
   D49        1.13277   0.00053   0.01896   0.04937   0.06781   1.20059
   D50       -0.96982   0.00037   0.01642   0.04240   0.05885  -0.91097
   D51       -3.07710   0.00073   0.02165   0.05164   0.07337  -3.00372
   D52       -1.61436   0.00012   0.00420   0.01622   0.02065  -1.59371
   D53       -3.09661   0.00032   0.01838   0.03683   0.05449  -3.04212
   D54        1.08398   0.00016   0.01584   0.02986   0.04553   1.12951
   D55       -1.02330   0.00052   0.02107   0.03909   0.06005  -0.96325
   D56        0.43943  -0.00009   0.00362   0.00368   0.00733   0.44676
   D57       -0.97105   0.00039   0.01793   0.04503   0.06241  -0.90864
   D58       -3.07365   0.00023   0.01540   0.03806   0.05346  -3.02019
   D59        1.10226   0.00059   0.02062   0.04730   0.06798   1.17024
   D60        2.56500  -0.00002   0.00317   0.01188   0.01525   2.58025
   D61        3.06623   0.00010  -0.01524  -0.01695  -0.03226   3.03397
   D62        1.59132   0.00015  -0.00858  -0.01788  -0.02631   1.56501
   D63        0.95837   0.00021  -0.01261  -0.01415  -0.02684   0.93154
   D64       -1.12768   0.00012  -0.00979  -0.01709  -0.02695  -1.15463
   D65        1.03291   0.00002  -0.01213  -0.00942  -0.02153   1.01137
   D66       -0.44201   0.00006  -0.00547  -0.01036  -0.01558  -0.45759
   D67       -1.07495   0.00012  -0.00950  -0.00662  -0.01611  -1.09106
   D68        3.12218   0.00003  -0.00668  -0.00957  -0.01623   3.10595
   D69       -1.08269  -0.00014  -0.01379  -0.02028  -0.03414  -1.11683
   D70       -2.55760  -0.00009  -0.00713  -0.02121  -0.02819  -2.58579
   D71        3.09264  -0.00004  -0.01116  -0.01748  -0.02872   3.06392
   D72        1.00659  -0.00013  -0.00834  -0.02043  -0.02883   0.97775
   D73       -0.01365  -0.00003  -0.00267  -0.00562  -0.00830  -0.02195
   D74        3.13434  -0.00007  -0.00034  -0.00616  -0.00651   3.12783
   D75       -3.12508   0.00004   0.00154   0.00189   0.00341  -3.12166
   D76        0.02291   0.00000   0.00388   0.00135   0.00520   0.02812
   D77        0.00614  -0.00004   0.00301  -0.00113   0.00190   0.00804
   D78       -3.13765  -0.00002   0.00181   0.00134   0.00318  -3.13447
   D79        3.13984   0.00001   0.00013  -0.00047  -0.00034   3.13950
   D80       -0.00395   0.00003  -0.00108   0.00200   0.00093  -0.00301
   D81       -2.59477  -0.00074  -0.00740  -0.01314  -0.02082  -2.61559
   D82       -0.53156   0.00022  -0.00708  -0.00970  -0.01637  -0.54792
   D83        1.56030  -0.00045  -0.01485  -0.02127  -0.03602   1.52428
   D84        0.00295   0.00012   0.00227   0.00898   0.01123   0.01418
   D85       -1.50828   0.00016   0.01285   0.04371   0.05729  -1.45099
   D86       -0.64780   0.00017  -0.00835  -0.00513  -0.01368  -0.66147
   D87       -3.13429   0.00029   0.00563   0.02219   0.02771  -3.10658
   D88        1.24577   0.00006  -0.00085   0.01210   0.01125   1.25701
   D89       -1.21444   0.00007   0.00503   0.02363   0.02874  -1.18570
   D90        0.65176   0.00012   0.01182   0.02017   0.03228   0.68404
   D91       -3.13428   0.00029   0.00563   0.02224   0.02789  -3.10639
   D92        1.61106  -0.00027   0.00396   0.00910   0.01315   1.62421
   D93       -1.54181  -0.00019   0.00446   0.00903   0.01346  -1.52835
   D94        0.52710  -0.00016   0.00468   0.00327   0.00798   0.53508
   D95        0.00295   0.00012   0.00227   0.00896   0.01119   0.01414
   D96        2.62370   0.00002   0.00002   0.00181   0.00175   2.62545
         Item               Value     Threshold  Converged?
 Maximum Force            0.003671     0.000450     NO 
 RMS     Force            0.000685     0.000300     NO 
 Maximum Displacement     0.610864     0.001800     NO 
 RMS     Displacement     0.142798     0.001200     NO 
 Predicted change in Energy=-9.026014D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.065157    0.616681    0.395510
      2          8           0        2.634338   -1.897223    1.527334
      3          8           0        5.450457    0.007396   -0.704849
      4          8           0       -4.535097    0.392250    0.921211
      5          7           0       -0.084264    1.220946   -0.315619
      6          7           0       -1.942891    2.154397    0.681829
      7          7           0       -1.018525   -1.047025   -0.824605
      8          7           0       -3.346605   -1.262340   -0.080799
      9          7           0       -2.183167   -3.066332   -1.156237
     10          6           0        3.185782   -0.165345   -0.002659
     11          6           0        1.278047    1.077806   -0.717129
     12          6           0       -1.073699    0.230690   -0.313505
     13          6           0       -2.233525    0.839889    0.298091
     14          6           0        3.637677   -0.945008    1.238674
     15          6           0        4.302325    0.790583   -0.451191
     16          6           0       -0.666086    2.350041    0.331244
     17          6           0       -3.440503    0.069243    0.431933
     18          6           0       -2.173653   -1.759428   -0.673850
     19          1           0        2.914060   -0.875275   -0.829532
     20          1           0        1.343708    0.346638   -1.575088
     21          1           0        1.681885    2.095292   -1.005344
     22          1           0        3.782155   -0.230804    2.090359
     23          1           0        4.608115   -1.460599    0.996655
     24          1           0        4.499208    1.540757    0.361278
     25          1           0        3.981359    1.331961   -1.382026
     26          1           0       -0.085551    3.264412    0.496114
     27          1           0       -4.155759   -1.833955    0.004645
     28          1           0        2.888624   -2.322273    2.353802
     29          1           0        6.148126    0.616668   -0.970304
     30          1           0       -1.344852   -3.442848   -1.521310
     31          1           0       -2.974745   -3.638893   -1.037633
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.815086   0.000000
     3  O    3.611408   4.067031   0.000000
     4  O    6.624959   7.550487  10.124399   0.000000
     5  N    2.343257   4.528824   5.679554   4.693229   0.000000
     6  N    4.302441   6.171023   7.822664   3.143564   2.306670
     7  N    3.710215   4.426947   6.555445   4.181586   2.505115
     8  N    5.748457   6.225821   8.910104   2.270288   4.106668
     9  N    5.832732   5.637085   8.241588   4.670027   4.846936
    10  C    1.423342   2.375788   2.377322   7.795923   3.565522
    11  C    1.438800   3.965846   4.307543   6.078387   1.427442
    12  C    3.241004   4.654701   6.539695   3.678573   1.399854
    13  C    4.305576   5.718296   7.793748   2.426086   2.267414
    14  C    2.371206   1.413056   2.823212   8.287537   4.578212
    15  C    2.398346   3.731091   1.412774   8.952216   4.409734
    16  C    3.235484   5.510234   6.631257   4.376100   1.425413
    17  C    5.532930   6.478471   8.963552   1.241717   3.626237
    18  C    4.975634   5.289705   7.826217   3.570764   3.657390
    19  H    2.108862   2.584075   2.688486   7.756395   3.694347
    20  H    2.115814   4.040503   4.211625   6.387013   2.095181
    21  H    2.072578   4.823049   4.318766   6.727766   2.087938
    22  H    2.557112   2.100341   3.263917   8.422101   4.779697
    23  H    3.338128   2.089990   2.399930   9.329365   5.561579
    24  H    2.603783   4.081315   2.095876   9.124212   4.644209
    25  H    2.709814   4.550437   2.090763   8.872315   4.204621
    26  H    3.412645   5.924836   6.534359   5.313048   2.198787
    27  H    6.697626   6.959023   9.806800   2.437207   5.100202
    28  H    3.626356   0.963524   4.620139   8.033217   5.340250
    29  H    4.305355   4.990447   0.963547  10.851703   6.295749
    30  H    5.637565   5.245678   7.664660   5.554417   4.979332
    31  H    6.750143   6.408922   9.186413   4.745723   5.700370
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.656897   0.000000
     8  N    3.771751   2.453480   0.000000
     9  N    5.540057   2.354564   2.400946   0.000000
    10  C    5.670363   4.373688   6.624318   6.210643   0.000000
    11  C    3.672952   3.130607   5.221935   5.417260   2.386492
    12  C    2.333845   1.377252   2.729358   3.579312   4.289131
    13  C    1.399876   2.509405   2.408707   4.168473   5.519949
    14  C    6.407740   5.093892   7.114907   6.642126   1.533946
    15  C    6.492030   5.641603   7.928292   7.578555   1.536765
    16  C    1.338439   3.605586   4.517107   5.818181   4.612542
    17  C    2.579372   2.948036   1.429973   3.732962   6.644664
    18  C    4.148390   1.365491   1.405212   1.393121   5.631619
    19  H    5.920566   3.936337   6.317147   5.557805   1.123188
    20  H    4.377602   2.843531   5.178875   4.925713   2.475459
    21  H    3.998631   4.147172   6.116714   6.450098   2.894402
    22  H    6.359976   5.675364   7.523112   7.359733   2.177307
    23  H    7.488858   5.928499   8.029806   7.303070   2.167796
    24  H    6.479193   6.208728   8.343234   8.257255   2.183649
    25  H    6.327135   5.564992   7.881792   7.576104   2.185755
    26  H    2.171713   4.604696   5.608813   6.870849   4.765882
    27  H    4.611108   3.339035   0.994372   2.599522   7.528781
    28  H    6.795558   5.195608   6.777081   6.212654   3.208356
    29  H    8.399924   7.358668   9.719661   9.110956   3.213000
    30  H    6.044883   2.516317   3.291914   0.988845   5.794391
    31  H    6.130537   3.254221   2.588786   0.984118   7.147643
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.532040   0.000000
    13  C    3.663116   1.445811   0.000000
    14  C    3.672165   5.097900   6.208186   0.000000
    15  C    3.049504   5.406854   6.578844   2.511907   0.000000
    16  C    2.548984   2.252442   2.176815   5.495739   5.265854
    17  C    4.960067   2.486666   1.438265   7.195844   7.826342
    18  C    4.468333   2.302242   2.775734   6.171919   6.963506
    19  H    2.550235   4.170331   5.541747   2.192250   2.201250
    20  H    1.129164   2.729266   4.068009   3.853297   3.195879
    21  H    1.132003   3.398326   4.313400   4.254899   2.979271
    22  H    3.983090   5.437909   6.367654   1.120861   2.788061
    23  H    4.524368   6.071242   7.251777   1.125236   2.693990
    24  H    3.428288   5.764451   6.769409   2.773281   1.123223
    25  H    2.795457   5.282816   6.456757   3.488664   1.123639
    26  H    2.848263   3.291714   3.245199   5.668601   5.125492
    27  H    6.206896   3.723315   3.306136   7.940447   8.867647
    28  H    4.856451   5.415916   6.360946   1.923915   4.422263
    29  H    4.898410   7.261895   8.480020   3.690633   1.925281
    30  H    5.287969   3.876493   4.737277   6.219510   7.138466
    31  H    6.358947   4.371729   4.732130   7.494178   8.539316
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.592989   0.000000
    18  C    4.491180   2.484291   0.000000
    19  H    4.956562   6.547052   5.166313   0.000000
    20  H    3.418625   5.195552   4.197567   2.124836   0.000000
    21  H    2.713730   5.692934   5.462044   3.220781   1.869963
    22  H    5.435264   7.416684   6.741601   3.113630   4.440153
    23  H    6.540714   8.212161   6.990870   2.558786   4.531701
    24  H    5.228394   8.075231   7.515968   3.125369   3.890066
    25  H    5.056731   7.743962   6.924043   2.513218   2.822293
    26  H    1.095572   4.633457   5.564885   5.281288   3.853059
    27  H    5.458050   2.077577   2.096343   7.183124   6.123290
    28  H    6.209446   7.033547   5.925380   3.496865   4.994600
    29  H    7.150671   9.706068   8.659430   3.564393   4.849857
    30  H    6.119659   4.532294   2.058884   5.020888   4.646660
    31  H    6.562854   4.015822   2.075205   6.508373   5.901046
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.405137   0.000000
    23  H    5.021472   1.841410   0.000000
    24  H    3.180011   2.577268   3.069805   0.000000
    25  H    2.451967   3.813053   3.721470   1.830539   0.000000
    26  H    2.597123   5.451358   6.678830   4.899916   4.878681
    27  H    7.108948   8.362462   8.827738   9.296468   8.840734
    28  H    5.679345   2.289550   2.353928   4.635421   5.338905
    29  H    4.704771   3.960263   3.248939   2.312138   2.318629
    30  H    6.332325   7.046103   6.760715   7.907811   7.154490
    31  H    7.386888   8.188718   8.147580   9.200309   8.556599
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.542284   0.000000
    28  H    6.596042   7.441796   0.000000
    29  H    6.929622  10.636077   5.505580   0.000000
    30  H    7.116401   3.580261   5.847606   8.539790   0.000000
    31  H    7.639073   2.395608   6.900320  10.066833   1.711411
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.910547   -0.639529    0.294174
      2          8           0       -2.367055    1.776243    1.665434
      3          8           0       -5.257703    0.233195   -0.743694
      4          8           0        4.690118   -0.779265    0.843519
      5          7           0        0.211850   -1.272471   -0.471115
      6          7           0        2.019364   -2.385346    0.431729
      7          7           0        1.254174    0.987637   -0.755859
      8          7           0        3.585859    1.019315    0.006904
      9          7           0        2.514022    2.972389   -0.888199
     10          6           0       -2.991132    0.229597   -0.026542
     11          6           0       -1.140117   -1.026740   -0.857628
     12          6           0        1.246642   -0.334957   -0.371785
     13          6           0        2.373376   -1.054909    0.178223
     14          6           0       -3.412447    0.905113    1.284626
     15          6           0       -4.148937   -0.624308   -0.566895
     16          6           0        0.736641   -2.485407    0.062910
     17          6           0        3.614471   -0.358817    0.387372
     18          6           0        2.440655    1.626628   -0.535591
     19          1           0       -2.682059    1.003062   -0.780052
     20          1           0       -1.166890   -0.213204   -1.640222
     21          1           0       -1.589742   -1.991108   -1.243973
     22          1           0       -3.594750    0.118974    2.062495
     23          1           0       -4.356336    1.487068    1.093425
     24          1           0       -4.385069   -1.439911    0.168403
     25          1           0       -3.848852   -1.086999   -1.545889
     26          1           0        0.112978   -3.383052    0.137433
     27          1           0        4.420487    1.541044    0.148216
     28          1           0       -2.605447    2.130306    2.529255
     29          1           0       -5.981794   -0.313701   -1.067761
     30          1           0        1.696227    3.421833   -1.215348
     31          1           0        3.330964    3.492658   -0.713805
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7458095      0.2117615      0.1832227
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       781.6659848373 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.129514794589     A.U. after   15 cycles
             Convg  =    0.3112D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.001618981    0.003553758   -0.000295596
      2        8          -0.000918209   -0.002015035   -0.000618443
      3        8           0.001671997   -0.001561720   -0.000900280
      4        8           0.004057605    0.000696792   -0.001132238
      5        7          -0.001022588    0.002029303   -0.001041155
      6        7          -0.002403096    0.000505606    0.001874198
      7        7          -0.000924484   -0.001548801    0.000724253
      8        7           0.001190597    0.005573376    0.001814785
      9        7          -0.000505989    0.005357275    0.000246049
     10        6           0.001794481   -0.001997200    0.001297236
     11        6           0.003465780   -0.000545673    0.000450578
     12        6          -0.004015118    0.000682067    0.000422592
     13        6           0.006115500    0.000886466   -0.001676822
     14        6           0.001245157    0.002393966   -0.002948249
     15        6          -0.002727198    0.000707193    0.000509027
     16        6           0.002038441   -0.001391935   -0.000303733
     17        6          -0.009488939   -0.005487791    0.001077129
     18        6           0.004713004   -0.002740422   -0.002528640
     19        1           0.000262879   -0.000679688    0.000601994
     20        1          -0.000636345    0.001338892    0.000037750
     21        1          -0.001492755   -0.001452025    0.000012737
     22        1          -0.000721965   -0.001144743    0.001560629
     23        1          -0.000507509    0.000510038    0.000645483
     24        1           0.001057972   -0.000054210   -0.000727338
     25        1           0.000497212   -0.000094481    0.000310832
     26        1          -0.000402254   -0.000262265   -0.000319909
     27        1          -0.001066213   -0.000863250   -0.000050230
     28        1           0.000212154    0.000233299    0.000935471
     29        1           0.000572385    0.000665822   -0.000287656
     30        1           0.000344912   -0.001369320   -0.000151429
     31        1          -0.000788434   -0.001925293    0.000460974
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009488939 RMS     0.002128789

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003841727 RMS     0.000905381
 Search for a local minimum.
 Step number   5 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -1.07D-03 DEPred=-9.03D-04 R= 1.19D+00
 SS=  1.41D+00  RLast= 4.87D-01 DXNew= 1.3755D+00 1.4605D+00
 Trust test= 1.19D+00 RLast= 4.87D-01 DXMaxT set to 1.38D+00
     Eigenvalues ---    0.00231   0.00977   0.01217   0.01300   0.01377
     Eigenvalues ---    0.01379   0.01414   0.01567   0.01619   0.01629
     Eigenvalues ---    0.01643   0.01980   0.02000   0.02076   0.02082
     Eigenvalues ---    0.02114   0.02229   0.02319   0.02386   0.02423
     Eigenvalues ---    0.02459   0.03165   0.03466   0.04632   0.04768
     Eigenvalues ---    0.05598   0.05754   0.06269   0.06729   0.06965
     Eigenvalues ---    0.07813   0.08488   0.08837   0.10458   0.11249
     Eigenvalues ---    0.11520   0.11979   0.13902   0.14387   0.15930
     Eigenvalues ---    0.16000   0.16002   0.16033   0.16117   0.16346
     Eigenvalues ---    0.22272   0.23288   0.23776   0.24094   0.24624
     Eigenvalues ---    0.24743   0.24973   0.25010   0.25197   0.26045
     Eigenvalues ---    0.26740   0.29154   0.30012   0.31070   0.34024
     Eigenvalues ---    0.34185   0.34326   0.34441   0.35503   0.35941
     Eigenvalues ---    0.39279   0.39606   0.41183   0.41884   0.41976
     Eigenvalues ---    0.42259   0.44237   0.45063   0.45254   0.45872
     Eigenvalues ---    0.47434   0.48145   0.50328   0.52301   0.52814
     Eigenvalues ---    0.52898   0.53216   0.56955   0.58388   0.62089
     Eigenvalues ---    0.87632   0.972231000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-3.08355692D-04.
 DIIS coeffs:      1.49584     -0.49584
 Iteration  1 RMS(Cart)=  0.20733869 RMS(Int)=  0.01951862
 Iteration  2 RMS(Cart)=  0.07390292 RMS(Int)=  0.00178658
 Iteration  3 RMS(Cart)=  0.00232478 RMS(Int)=  0.00075367
 Iteration  4 RMS(Cart)=  0.00000220 RMS(Int)=  0.00075366
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00075366
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.68973   0.00348  -0.00486   0.00881   0.00395   2.69368
    R2        2.71894   0.00035  -0.00010   0.00428   0.00418   2.72312
    R3        2.67029   0.00177  -0.00375   0.00019  -0.00356   2.66673
    R4        1.82080   0.00076  -0.00025   0.00110   0.00084   1.82164
    R5        2.66976   0.00253  -0.00321   0.00439   0.00117   2.67093
    R6        1.82084   0.00091  -0.00038   0.00143   0.00105   1.82189
    R7        2.34651  -0.00384   0.00067  -0.00394  -0.00327   2.34324
    R8        2.69748   0.00191  -0.00077   0.00387   0.00311   2.70058
    R9        2.64534   0.00134  -0.00093   0.00075   0.00015   2.64549
   R10        2.69364  -0.00095   0.00294   0.00179   0.00506   2.69870
   R11        2.64538   0.00020   0.00167   0.00145   0.00271   2.64809
   R12        2.52928   0.00159  -0.00374  -0.00258  -0.00642   2.52286
   R13        2.60263   0.00079  -0.00310  -0.00276  -0.00582   2.59681
   R14        2.58040  -0.00198   0.00336   0.00106   0.00442   2.58482
   R15        2.70226  -0.00312   0.00845   0.00248   0.01089   2.71315
   R16        2.65547   0.00267  -0.00657  -0.00256  -0.00918   2.64629
   R17        1.87909   0.00136   0.00002   0.00256   0.00258   1.88167
   R18        2.63262  -0.00212   0.00180  -0.00185  -0.00004   2.63257
   R19        1.86865   0.00087   0.00061   0.00182   0.00243   1.87108
   R20        1.85971   0.00181   0.00004   0.00346   0.00350   1.86321
   R21        2.89874  -0.00095   0.00188   0.00204   0.00370   2.90244
   R22        2.90407   0.00014   0.00067   0.00646   0.00826   2.91233
   R23        2.12252  -0.00008  -0.00327  -0.00245  -0.00572   2.11679
   R24        2.13381  -0.00093  -0.00128  -0.00315  -0.00443   2.12938
   R25        2.13918  -0.00184   0.00007  -0.00443  -0.00435   2.13482
   R26        2.73219  -0.00179   0.00348  -0.00034   0.00305   2.73523
   R27        2.71793   0.00364  -0.00729  -0.00083  -0.00811   2.70981
   R28        2.11812   0.00015  -0.00231  -0.00106  -0.00264   2.11548
   R29        2.12639  -0.00081  -0.00040  -0.00167  -0.00207   2.12432
   R30        5.24074   0.00004  -0.00755  -0.00351  -0.01160   5.22914
   R31        5.26867   0.00064   0.00284   0.03072   0.03259   5.30127
   R32        2.12258  -0.00024  -0.00115  -0.00046   0.00017   2.12276
   R33        2.12337  -0.00045  -0.00216  -0.00256  -0.00472   2.11865
   R34        2.07033  -0.00048  -0.00007  -0.00127  -0.00134   2.06899
    A1        1.97194   0.00334  -0.00313   0.02153   0.01840   1.99034
    A2        1.85991  -0.00063   0.00199  -0.00149   0.00050   1.86041
    A3        1.86227  -0.00022  -0.00044   0.00072   0.00028   1.86255
    A4        2.21937   0.00026  -0.00199  -0.00316  -0.00769   2.21168
    A5        2.21009   0.00010  -0.00159  -0.00286  -0.00700   2.20310
    A6        1.84539  -0.00040   0.00045  -0.00267  -0.00328   1.84211
    A7        1.83746  -0.00110   0.00227  -0.00261  -0.00050   1.83696
    A8        1.99232  -0.00044   0.00028  -0.00204  -0.00165   1.99067
    A9        2.13595   0.00144  -0.00072   0.00501   0.00423   2.14018
   A10        2.03874  -0.00057  -0.00301  -0.00640  -0.00939   2.02935
   A11        2.10848  -0.00087   0.00374   0.00142   0.00517   2.11366
   A12        2.07059   0.00075  -0.00283  -0.00128  -0.00699   2.06360
   A13        2.10547   0.00038  -0.00420  -0.00473  -0.01181   2.09366
   A14        2.10003  -0.00121   0.00428  -0.00494  -0.00364   2.09640
   A15        1.85962   0.00006  -0.00127  -0.00001  -0.00116   1.85846
   A16        1.88800   0.00009  -0.00352  -0.00029  -0.00418   1.88382
   A17        1.94201   0.00011   0.00017   0.00451   0.00455   1.94656
   A18        1.91592   0.00011  -0.00327  -0.00438  -0.00837   1.90755
   A19        1.92384  -0.00041   0.00575  -0.00337   0.00263   1.92647
   A20        1.93272   0.00005   0.00185   0.00336   0.00589   1.93861
   A21        1.91423  -0.00053   0.00213   0.00301   0.00512   1.91934
   A22        1.92648   0.00152  -0.00086   0.01731   0.01646   1.94295
   A23        1.86481   0.00033  -0.00619  -0.00722  -0.01340   1.85142
   A24        1.91150  -0.00085   0.00030  -0.00741  -0.00716   1.90434
   A25        1.89859  -0.00024   0.00248  -0.00438  -0.00192   1.89667
   A26        1.94747  -0.00022   0.00213  -0.00140   0.00073   1.94820
   A27        2.24900  -0.00072   0.00044  -0.00248  -0.00242   2.24659
   A28        1.84375   0.00005  -0.00015   0.00014   0.00051   1.84426
   A29        2.18955   0.00068  -0.00050   0.00232   0.00162   2.19117
   A30        1.92311   0.00097  -0.00211   0.00138  -0.00089   1.92222
   A31        2.28083  -0.00115   0.00131  -0.00371  -0.00240   2.27843
   A32        2.07921   0.00017   0.00079   0.00228   0.00321   2.08242
   A33        1.87407   0.00033   0.00271   0.00271   0.00929   1.88336
   A34        1.94517  -0.00046   0.00594   0.00873   0.01194   1.95710
   A35        1.92574  -0.00029   0.00288  -0.00111   0.00202   1.92776
   A36        2.66642   0.00053   0.01523   0.03401   0.04839   2.71481
   A37        1.90605   0.00040  -0.00759  -0.00934  -0.01831   1.88774
   A38        1.88905   0.00021  -0.00399   0.00185  -0.00261   1.88644
   A39        0.90195   0.00003  -0.00062   0.00042   0.00044   0.90239
   A40        1.92221  -0.00015  -0.00021  -0.00299  -0.00291   1.91930
   A41        1.19095   0.00059   0.00331   0.01685   0.02007   1.21102
   A42        1.64560  -0.00016  -0.02166  -0.04158  -0.06283   1.58278
   A43        1.87342   0.00046   0.00060   0.00386   0.00472   1.87814
   A44        1.68324   0.00047  -0.00050   0.00970   0.00910   1.69234
   A45        1.93657  -0.00020   0.00017  -0.00230  -0.00196   1.93460
   A46        1.92890  -0.00047   0.00263  -0.00228   0.00024   1.92914
   A47        0.88989  -0.00023  -0.00451  -0.01288  -0.01767   0.87223
   A48        1.90888   0.00018  -0.00568  -0.00511  -0.01134   1.89754
   A49        1.91129   0.00021  -0.00157   0.00144  -0.00011   1.91118
   A50        1.17883   0.00034  -0.00120   0.00203   0.00087   1.17970
   A51        2.64326   0.00004  -0.00358  -0.00968  -0.01325   2.63000
   A52        1.90445  -0.00015   0.00366   0.00433   0.00814   1.91260
   A53        1.97411   0.00048  -0.00082   0.00358   0.00332   1.97743
   A54        2.10960  -0.00017  -0.00333  -0.00661  -0.01024   2.09936
   A55        2.19947  -0.00031   0.00415   0.00307   0.00692   2.20638
   A56        2.02795   0.00296  -0.00869  -0.00022  -0.00890   2.01905
   A57        2.26146  -0.00141   0.00881   0.00628   0.01509   2.27655
   A58        1.99377  -0.00154  -0.00012  -0.00607  -0.00619   1.98758
   A59        2.17506  -0.00030   0.00018  -0.00125  -0.00110   2.17397
   A60        2.04539   0.00146  -0.00312   0.00127  -0.00185   2.04354
   A61        2.06268  -0.00116   0.00292  -0.00007   0.00284   2.06552
   A62        1.12055  -0.00050  -0.00285  -0.01347  -0.01620   1.10436
   A63        1.13267  -0.00025   0.00166   0.00134   0.00299   1.13567
    D1       -2.82505   0.00009  -0.00496  -0.01158  -0.01693  -2.84198
    D2        1.39917  -0.00011   0.00139  -0.00630  -0.00445   1.39472
    D3       -0.72751  -0.00031   0.00133  -0.01312  -0.01186  -0.73937
    D4        2.62491  -0.00101  -0.05653  -0.17347  -0.22995   2.39495
    D5        0.51728  -0.00057  -0.05773  -0.17724  -0.23503   0.28225
    D6       -1.60325  -0.00139  -0.05594  -0.18115  -0.23707  -1.84032
    D7       -3.05040   0.00022   0.02608   0.06810   0.09589  -2.95451
    D8       -0.96368   0.00065   0.02196   0.06347   0.08636  -0.87732
    D9        1.17762  -0.00007   0.02771   0.06491   0.09244   1.27006
   D10       -2.42717   0.00012   0.00174   0.00351   0.00278  -2.42439
   D11       -3.12487  -0.00002   0.00467   0.00556   0.01045  -3.11443
   D12       -2.23357  -0.00017  -0.00030  -0.00541  -0.00585  -2.23942
   D13       -1.04008   0.00037  -0.00177   0.00039  -0.00156  -1.04164
   D14        1.07498  -0.00027   0.00471   0.00278   0.00758   1.08256
   D15       -1.51131  -0.00062  -0.04679  -0.11363  -0.16059  -1.67190
   D16        0.60536   0.00039  -0.04632  -0.09502  -0.14154   0.46382
   D17        2.73802  -0.00057  -0.04196  -0.10415  -0.14628   2.59174
   D18        1.47182  -0.00098  -0.08666  -0.19602  -0.28249   1.18934
   D19       -2.69469   0.00003  -0.08618  -0.17742  -0.26344  -2.95813
   D20       -0.56203  -0.00093  -0.08183  -0.18654  -0.26818  -0.83021
   D21       -0.13863  -0.00015  -0.03082  -0.06098  -0.09180  -0.23043
   D22        3.04677  -0.00034  -0.02472  -0.06061  -0.08533   2.96144
   D23        3.13490   0.00013   0.00243   0.00763   0.01006  -3.13823
   D24        0.03712  -0.00006   0.00853   0.00800   0.01652   0.05364
   D25       -3.05385   0.00045   0.02210   0.06655   0.08869  -2.96515
   D26        0.09318   0.00034   0.02770   0.06141   0.08914   0.18232
   D27       -0.04328   0.00020  -0.01093  -0.00161  -0.01258  -0.05585
   D28        3.10375   0.00009  -0.00533  -0.00675  -0.01213   3.09162
   D29       -0.00390   0.00020  -0.00240   0.01103   0.00861   0.00471
   D30        3.12826   0.00017  -0.00343   0.00480   0.00135   3.12961
   D31        0.02905  -0.00023   0.00820  -0.00582   0.00241   0.03146
   D32       -3.11831  -0.00011   0.00229  -0.00040   0.00187  -3.11644
   D33       -3.12622   0.00008   0.00362   0.01008   0.01369  -3.11253
   D34       -0.03642   0.00028  -0.00358   0.00956   0.00599  -0.03044
   D35        0.02205  -0.00023   0.00172  -0.00863  -0.00691   0.01514
   D36       -3.13008  -0.00026  -0.00078  -0.01497  -0.01573   3.13738
   D37        3.13084   0.00002  -0.00162  -0.00118  -0.00281   3.12803
   D38       -0.00996   0.00004  -0.00219  -0.00035  -0.00253  -0.01249
   D39       -0.01650   0.00009  -0.00189   0.00312   0.00122  -0.01528
   D40        3.12589   0.00011  -0.00245   0.00395   0.00150   3.12738
   D41        0.00031   0.00007   0.00117   0.00447   0.00565   0.00596
   D42       -3.13065   0.00009   0.00371   0.01086   0.01459  -3.11606
   D43       -3.13531   0.00000   0.00146   0.00003   0.00147  -3.13384
   D44        0.01691   0.00002   0.00400   0.00642   0.01042   0.02733
   D45        0.07835   0.00028   0.01912   0.04540   0.06419   0.14254
   D46       -3.07308   0.00025   0.01678   0.03947   0.05592  -3.01716
   D47        3.09263  -0.00051  -0.01447  -0.05267  -0.06681   3.02582
   D48       -0.05879  -0.00054  -0.01681  -0.05860  -0.07508  -0.13387
   D49        1.20059   0.00015   0.03362   0.06205   0.09387   1.29446
   D50       -0.91097   0.00028   0.02918   0.05529   0.08461  -0.82636
   D51       -3.00372   0.00011   0.03638   0.06323   0.09999  -2.90373
   D52       -1.59371  -0.00028   0.01024   0.00548   0.01654  -1.57718
   D53       -3.04212   0.00035   0.02702   0.05944   0.08405  -2.95807
   D54        1.12951   0.00048   0.02258   0.05267   0.07479   1.20430
   D55       -0.96325   0.00031   0.02978   0.06062   0.09017  -0.87308
   D56        0.44676  -0.00008   0.00363   0.00286   0.00672   0.45348
   D57       -0.90864   0.00022   0.03095   0.05852   0.08759  -0.82105
   D58       -3.02019   0.00035   0.02651   0.05176   0.07833  -2.94186
   D59        1.17024   0.00017   0.03371   0.05970   0.09371   1.26395
   D60        2.58025  -0.00021   0.00756   0.00195   0.01026   2.59051
   D61        3.03397   0.00022  -0.01599  -0.01373  -0.02990   3.00407
   D62        1.56501   0.00007  -0.01304  -0.01841  -0.03110   1.53391
   D63        0.93154   0.00009  -0.01331  -0.01033  -0.02388   0.90766
   D64       -1.15463   0.00004  -0.01336  -0.01338  -0.02688  -1.18152
   D65        1.01137   0.00004  -0.01068  -0.01119  -0.02177   0.98961
   D66       -0.45759  -0.00011  -0.00773  -0.01588  -0.02297  -0.48056
   D67       -1.09106  -0.00009  -0.00799  -0.00779  -0.01575  -1.10681
   D68        3.10595  -0.00014  -0.00805  -0.01084  -0.01875   3.08720
   D69       -1.11683   0.00045  -0.01693  -0.00623  -0.02331  -1.14014
   D70       -2.58579   0.00030  -0.01398  -0.01091  -0.02451  -2.61030
   D71        3.06392   0.00032  -0.01424  -0.00283  -0.01729   3.04663
   D72        0.97775   0.00027  -0.01430  -0.00588  -0.02029   0.95746
   D73       -0.02195  -0.00008  -0.00412  -0.01212  -0.01628  -0.03823
   D74        3.12783  -0.00004  -0.00323  -0.00667  -0.00992   3.11791
   D75       -3.12166  -0.00021   0.00169  -0.01161  -0.00995  -3.13161
   D76        0.02812  -0.00018   0.00258  -0.00616  -0.00359   0.02452
   D77        0.00804   0.00006   0.00094   0.00880   0.00974   0.01778
   D78       -3.13447   0.00004   0.00158   0.00783   0.00940  -3.12508
   D79        3.13950   0.00003  -0.00017   0.00208   0.00190   3.14140
   D80       -0.00301   0.00001   0.00046   0.00111   0.00156  -0.00146
   D81       -2.61559  -0.00060  -0.01032  -0.02065  -0.03180  -2.64739
   D82       -0.54792  -0.00022  -0.00812  -0.01792  -0.02485  -0.57278
   D83        1.52428   0.00019  -0.01786  -0.02314  -0.04062   1.48366
   D84        0.01418   0.00008   0.00557   0.01663   0.02204   0.03623
   D85       -1.45099   0.00021   0.02841   0.08451   0.11518  -1.33581
   D86       -0.66147  -0.00006  -0.00678  -0.00729  -0.01441  -0.67588
   D87       -3.10658   0.00020   0.01374   0.04103   0.05419  -3.05239
   D88        1.25701   0.00034   0.00558   0.02883   0.03432   1.29133
   D89       -1.18570  -0.00021   0.01425   0.03506   0.04950  -1.13620
   D90        0.68404   0.00003   0.01601   0.03386   0.05045   0.73450
   D91       -3.10639   0.00020   0.01383   0.04149   0.05525  -3.05114
   D92        1.62421  -0.00008   0.00652   0.02416   0.03087   1.65509
   D93       -1.52835  -0.00068   0.00668   0.00362   0.01023  -1.51812
   D94        0.53508  -0.00012   0.00396   0.00378   0.00783   0.54291
   D95        0.01414   0.00008   0.00555   0.01656   0.02186   0.03600
   D96        2.62545   0.00015   0.00087   0.00507   0.00574   2.63120
         Item               Value     Threshold  Converged?
 Maximum Force            0.003842     0.000450     NO 
 RMS     Force            0.000905     0.000300     NO 
 Maximum Displacement     1.151480     0.001800     NO 
 RMS     Displacement     0.275058     0.001200     NO 
 Predicted change in Energy=-9.582168D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.122952    0.828532    0.386627
      2          8           0        2.632482   -1.526668    1.967863
      3          8           0        5.324064   -0.370890   -0.790083
      4          8           0       -4.418372    0.118401    1.166030
      5          7           0       -0.092630    1.244804   -0.279243
      6          7           0       -1.870785    1.966558    1.004180
      7          7           0       -1.024560   -0.951085   -1.030522
      8          7           0       -3.280962   -1.332660   -0.154110
      9          7           0       -2.190912   -2.921085   -1.583406
     10          6           0        3.115308   -0.148750    0.083301
     11          6           0        1.263074    1.155778   -0.722445
     12          6           0       -1.060155    0.234662   -0.336914
     13          6           0       -2.177248    0.718169    0.446257
     14          6           0        3.626992   -0.682568    1.429487
     15          6           0        4.268088    0.558856   -0.655278
     16          6           0       -0.634188    2.244584    0.584814
     17          6           0       -3.357316   -0.088720    0.558714
     18          6           0       -2.157263   -1.706883   -0.901274
     19          1           0        2.694683   -0.984131   -0.533115
     20          1           0        1.334379    0.381942   -1.538423
     21          1           0        1.592882    2.173881   -1.084260
     22          1           0        3.841610    0.193017    2.093182
     23          1           0        4.572065   -1.260749    1.239139
     24          1           0        4.592748    1.447414   -0.049560
     25          1           0        3.913592    0.900048   -1.662691
     26          1           0       -0.046587    3.133186    0.837460
     27          1           0       -4.077208   -1.927091   -0.089826
     28          1           0        2.892265   -1.712936    2.877288
     29          1           0        6.046179    0.091593   -1.230715
     30          1           0       -1.360644   -3.235114   -2.022042
     31          1           0       -2.942432   -3.543791   -1.443434
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.882169   0.000000
     3  O    3.615298   4.023270   0.000000
     4  O    6.625758   7.284486   9.948912   0.000000
     5  N    2.350632   4.489631   5.675562   4.697834   0.000000
     6  N    4.198381   5.780201   7.774889   3.151521   2.308665
     7  N    3.883578   4.763987   6.379613   4.181698   2.500968
     8  N    5.845121   6.285637   8.681932   2.267608   4.101761
     9  N    6.045666   6.149881   7.975445   4.664702   4.843372
    10  C    1.425433   2.383978   2.385529   7.615774   3.516291
    11  C    1.441014   4.038385   4.339002   6.076291   1.429086
    12  C    3.317885   4.695726   6.428865   3.681030   1.399935
    13  C    4.302029   5.521602   7.680122   2.429080   2.269213
    14  C    2.373419   1.411171   2.811350   8.089428   4.524391
    15  C    2.399980   3.729006   1.413395   8.886268   4.430327
    16  C    3.105849   5.177480   6.650700   4.379328   1.428089
    17  C    5.559164   6.319104   8.790065   1.239988   3.624725
    18  C    5.138799   5.586240   7.600493   3.566233   3.655419
    19  H    2.111528   2.559904   2.712147   7.395825   3.577949
    20  H    2.127700   4.197845   4.128481   6.362205   2.089598
    21  H    2.062631   4.908186   4.525939   6.739731   2.086189
    22  H    2.503996   2.105947   3.290726   8.312189   4.713057
    23  H    3.330169   2.088955   2.339892   9.095898   5.508418
    24  H    2.583247   4.093629   2.095096   9.189354   4.695378
    25  H    2.722355   4.550947   2.089536   8.833701   4.252365
    26  H    3.197120   5.492673   6.615991   5.320657   2.194341
    27  H    6.801650   7.029535   9.554896   2.424377   5.096436
    28  H    3.640644   0.963969   4.600472   7.728364   5.255618
    29  H    4.307039   4.950050   0.964104  10.735545   6.318241
    30  H    5.869442   5.897727   7.376098   5.546131   4.971406
    31  H    6.937178   6.839985   8.878576   4.732795   5.692745
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.656329   0.000000
     8  N    3.770288   2.450520   0.000000
     9  N    5.539596   2.355198   2.398789   0.000000
    10  C    5.493966   4.361519   6.509246   6.214477   0.000000
    11  C    3.668742   3.125228   5.211870   5.412215   2.404536
    12  C    2.335619   1.374174   2.724317   3.576463   4.214033
    13  C    1.401311   2.509178   2.405104   4.166999   5.375354
    14  C    6.117541   5.268841   7.116898   6.923618   1.535903
    15  C    6.513155   5.516598   7.798536   7.395275   1.541139
    16  C    1.335042   3.601943   4.510886   5.814524   4.476414
    17  C    2.575341   2.951456   1.435735   3.737842   6.490338
    18  C    4.148131   1.367828   1.400356   1.393098   5.585443
    19  H    5.649189   3.752503   5.997788   5.359472   1.120159
    20  H    4.387358   2.756722   5.114446   4.831116   2.466441
    21  H    4.049882   4.076678   6.075802   6.365919   3.012573
    22  H    6.079706   5.894583   7.622929   7.720508   2.164242
    23  H    7.209787   6.047269   7.975986   7.514076   2.166713
    24  H    6.569409   6.186213   8.350752   8.213069   2.179041
    25  H    6.458225   5.311467   7.682605   7.202244   2.187630
    26  H    2.171754   4.596418   5.602515   6.863885   4.619247
    27  H    4.607131   3.340083   0.995735   2.603250   7.411123
    28  H    6.303479   5.585062   6.887867   6.869941   3.209795
    29  H    8.437331   7.150007   9.496480   8.777829   3.220933
    30  H    6.039508   2.512540   3.285746   0.990132   5.830288
    31  H    6.123984   3.251285   2.581871   0.985970   7.110094
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.528730   0.000000
    13  C    3.659669   1.447423   0.000000
    14  C    3.687606   5.092232   6.051282   0.000000
    15  C    3.064464   5.347582   6.540728   2.509658   0.000000
    16  C    2.548338   2.251847   2.174896   5.238258   5.330274
    17  C    4.953599   2.486700   1.433972   7.063389   7.748544
    18  C    4.463800   2.300380   2.774368   6.319752   6.817567
    19  H    2.581581   3.952563   5.252877   2.193615   2.207111
    20  H    1.126821   2.683115   4.047657   3.898429   3.068859
    21  H    1.129698   3.370119   4.321511   4.314606   3.154214
    22  H    3.937450   5.471234   6.262172   1.119464   2.805309
    23  H    4.542779   6.036729   7.077995   1.124139   2.644273
    24  H    3.409480   5.788665   6.827187   2.767144   1.123314
    25  H    2.823953   5.190239   6.448184   3.485453   1.121143
    26  H    2.838778   3.287539   3.244235   5.329696   5.241361
    27  H    6.198620   3.719790   3.300702   7.950588   8.726032
    28  H    4.882813   5.453975   6.125369   1.922917   4.419610
    29  H    4.926350   7.163751   8.416031   3.678106   1.926413
    30  H    5.277573   3.869017   4.731574   6.580658   6.924224
    31  H    6.347601   4.363950   4.724483   7.719948   8.333336
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.586141   0.000000
    18  C    4.488018   2.488000   0.000000
    19  H    4.770299   6.214543   4.919277   0.000000
    20  H    3.442793   5.160572   4.118338   2.174219   0.000000
    21  H    2.783998   5.685348   5.399759   3.389804   1.866584
    22  H    5.149454   7.366037   6.968706   3.098154   4.417064
    23  H    6.310354   8.044359   7.075610   2.596530   4.571203
    24  H    5.325295   8.119927   7.499177   3.122321   3.737501
    25  H    5.247987   7.666708   6.650649   2.512332   2.633671
    26  H    1.094860   4.628099   5.559174   5.132771   3.888603
    27  H    5.450907   2.078090   2.095979   6.851583   6.059318
    28  H    5.775229   6.860840   6.306766   3.492999   5.129719
    29  H    7.249746   9.573938   8.404731   3.588363   4.730755
    30  H    6.111507   4.532858   2.055775   4.871294   4.536533
    31  H    6.553400   4.014753   2.069941   6.257603   5.806161
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.367693   0.000000
    23  H    5.105918   1.837495   0.000000
    24  H    3.255389   2.594044   2.999219   0.000000
    25  H    2.709785   3.822520   3.677397   1.833863   0.000000
    26  H    2.702060   5.033836   6.387484   5.015183   5.188515
    27  H    7.068011   8.483399   8.776108   9.303603   8.620876
    28  H    5.699965   2.269082   2.389505   4.630971   5.336872
    29  H    4.918255   3.989825   3.178367   2.312107   2.321234
    30  H    6.233778   7.466632   7.051983   7.826853   6.711652
    31  H    7.306836   8.514377   8.299165   9.145159   8.173178
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.535454   0.000000
    28  H    6.023508   7.577808   0.000000
    29  H    7.116912  10.385551   5.484450   0.000000
    30  H    7.103432   3.581075   6.663910   8.158076   0.000000
    31  H    7.626953   2.394512   7.487613   9.698267   1.712343
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -1.981422   -0.856696    0.031683
      2          8           0       -2.364534    0.890188    2.291887
      3          8           0       -5.090444    0.851023   -0.666928
      4          8           0        4.581865   -0.836500    0.939173
      5          7           0        0.212066   -1.170863   -0.752779
      6          7           0        1.928674   -2.374742    0.213589
      7          7           0        1.283986    1.088713   -0.764984
      8          7           0        3.549490    1.029061    0.167207
      9          7           0        2.573947    3.056659   -0.664268
     10          6           0       -2.909135    0.224906    0.068339
     11          6           0       -1.130701   -0.861177   -1.131406
     12          6           0        1.239749   -0.257082   -0.490695
     13          6           0        2.316608   -1.034368    0.084835
     14          6           0       -3.402421    0.326900    1.519292
     15          6           0       -4.094467   -0.135278   -0.848375
     16          6           0        0.682224   -2.426779   -0.261797
     17          6           0        3.542186   -0.380390    0.440571
     18          6           0        2.458998    1.691910   -0.409383
     19          1           0       -2.431694    1.186961   -0.249869
     20          1           0       -1.145766    0.137065   -1.653910
     21          1           0       -1.517693   -1.686332   -1.798919
     22          1           0       -3.677217   -0.700951    1.867444
     23          1           0       -4.308445    0.992178    1.533900
     24          1           0       -4.479236   -1.149989   -0.558292
     25          1           0       -3.750144   -0.154801   -1.915156
     26          1           0        0.038948   -3.311747   -0.303586
     27          1           0        4.379609    1.521289    0.412364
     28          1           0       -2.622643    0.789122    3.215142
     29          1           0       -5.834363    0.600139   -1.226516
     30          1           0        1.769230    3.545340   -0.970835
     31          1           0        3.360299    3.553954   -0.337949
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7186326      0.2119999      0.1905844
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       782.4149564935 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.130927315057     A.U. after   15 cycles
             Convg  =    0.6592D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.001700384    0.003403671   -0.004477757
      2        8          -0.001540649   -0.001920985   -0.000071735
      3        8           0.000759466   -0.001460935   -0.000789828
      4        8           0.002409022    0.002365784    0.000241500
      5        7          -0.000432349    0.002899420    0.001438833
      6        7          -0.004975792   -0.000101227    0.002041115
      7        7          -0.001956434   -0.004908484    0.000154995
      8        7          -0.002381810    0.007343670    0.005626109
      9        7          -0.001261340    0.003467057   -0.000080692
     10        6           0.002365366   -0.000711088    0.001314190
     11        6           0.005263164   -0.002537447    0.003308132
     12        6          -0.005849758    0.002742864    0.002279960
     13        6           0.008302198    0.002559104   -0.001597454
     14        6           0.001403343    0.004354625   -0.005723429
     15        6          -0.004048520   -0.000380063    0.002831676
     16        6           0.005399607   -0.000965497   -0.002259534
     17        6          -0.008727640   -0.011091921   -0.002437707
     18        6           0.007263831   -0.000808805   -0.003940677
     19        1          -0.000544579   -0.000873670   -0.000228557
     20        1           0.000881239    0.000894419   -0.000356102
     21        1          -0.000655871   -0.000283437    0.000450393
     22        1          -0.000612352   -0.000672083    0.003862180
     23        1          -0.000267518   -0.000809463    0.000973963
     24        1           0.001243017    0.000112972   -0.001400439
     25        1           0.000080930    0.000570361   -0.000601965
     26        1          -0.000368985    0.000521853    0.000135362
     27        1          -0.000155025   -0.000797620   -0.000755027
     28        1           0.000017766    0.000404544    0.000506826
     29        1           0.000093828    0.000426752   -0.000314067
     30        1          -0.000477761   -0.001551296   -0.000203902
     31        1           0.000473988   -0.002193073    0.000073637
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011091921 RMS     0.002984652

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006417758 RMS     0.001230453
 Search for a local minimum.
 Step number   6 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -1.41D-03 DEPred=-9.58D-04 R= 1.47D+00
 SS=  1.41D+00  RLast= 8.06D-01 DXNew= 2.3133D+00 2.4175D+00
 Trust test= 1.47D+00 RLast= 8.06D-01 DXMaxT set to 2.31D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00096   0.00986   0.01183   0.01341   0.01378
     Eigenvalues ---    0.01391   0.01444   0.01568   0.01620   0.01630
     Eigenvalues ---    0.01765   0.01980   0.02002   0.02081   0.02095
     Eigenvalues ---    0.02230   0.02275   0.02293   0.02342   0.02394
     Eigenvalues ---    0.02449   0.03166   0.03557   0.04669   0.04728
     Eigenvalues ---    0.05610   0.05763   0.06227   0.06677   0.06953
     Eigenvalues ---    0.07836   0.08649   0.08920   0.10782   0.11159
     Eigenvalues ---    0.11673   0.11918   0.14004   0.14400   0.15985
     Eigenvalues ---    0.16002   0.16014   0.16040   0.16153   0.16366
     Eigenvalues ---    0.22336   0.23301   0.23736   0.23818   0.24094
     Eigenvalues ---    0.24912   0.24996   0.25035   0.25130   0.25942
     Eigenvalues ---    0.26412   0.29407   0.29897   0.31146   0.34008
     Eigenvalues ---    0.34189   0.34327   0.34398   0.35431   0.35930
     Eigenvalues ---    0.39263   0.39584   0.41017   0.41887   0.42049
     Eigenvalues ---    0.42375   0.44173   0.44847   0.45105   0.45294
     Eigenvalues ---    0.48099   0.49158   0.50796   0.52340   0.52854
     Eigenvalues ---    0.52902   0.54090   0.57470   0.58841   0.65096
     Eigenvalues ---    0.87822   0.978721000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.88853357D-03 EMin= 9.62000510D-04
 Quartic linear search produced a step of  0.58330.
 Iteration  1 RMS(Cart)=  0.19907080 RMS(Int)=  0.02056165
 Iteration  2 RMS(Cart)=  0.10446483 RMS(Int)=  0.00336392
 Iteration  3 RMS(Cart)=  0.00489089 RMS(Int)=  0.00102727
 Iteration  4 RMS(Cart)=  0.00001012 RMS(Int)=  0.00102726
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00102726
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69368  -0.00015   0.00230   0.00015   0.00245   2.69613
    R2        2.72312  -0.00537   0.00244  -0.01200  -0.00956   2.71356
    R3        2.66673   0.00215  -0.00208   0.00294   0.00086   2.66758
    R4        1.82164   0.00040   0.00049   0.00090   0.00139   1.82303
    R5        2.67093   0.00142   0.00068   0.00265   0.00333   2.67426
    R6        1.82189   0.00042   0.00061   0.00092   0.00153   1.82342
    R7        2.34324  -0.00155  -0.00191  -0.00160  -0.00351   2.33973
    R8        2.70058   0.00279   0.00181   0.00805   0.00986   2.71044
    R9        2.64549   0.00395   0.00009   0.00569   0.00614   2.65164
   R10        2.69870  -0.00144   0.00295  -0.00259   0.00073   2.69943
   R11        2.64809   0.00046   0.00158  -0.00023   0.00089   2.64898
   R12        2.52286   0.00441  -0.00374   0.00354  -0.00031   2.52255
   R13        2.59681   0.00413  -0.00339   0.00477   0.00141   2.59822
   R14        2.58482  -0.00237   0.00258  -0.00291  -0.00034   2.58448
   R15        2.71315  -0.00497   0.00635  -0.00560   0.00072   2.71386
   R16        2.64629   0.00509  -0.00535   0.00729   0.00190   2.64819
   R17        1.88167   0.00055   0.00150   0.00183   0.00333   1.88499
   R18        2.63257   0.00038  -0.00003   0.00281   0.00278   2.63535
   R19        1.87108   0.00018   0.00142   0.00156   0.00298   1.87406
   R20        1.86321   0.00103   0.00204   0.00325   0.00530   1.86851
   R21        2.90244  -0.00209   0.00216  -0.00348  -0.00146   2.90098
   R22        2.91233  -0.00189   0.00482  -0.00293   0.00318   2.91551
   R23        2.11679   0.00098  -0.00334   0.00053  -0.00281   2.11399
   R24        2.12938  -0.00030  -0.00258  -0.00257  -0.00516   2.12423
   R25        2.13482  -0.00059  -0.00254  -0.00223  -0.00477   2.13005
   R26        2.73523  -0.00287   0.00178  -0.00793  -0.00629   2.72894
   R27        2.70981   0.00642  -0.00473   0.01021   0.00548   2.71530
   R28        2.11548   0.00109  -0.00154   0.00140   0.00085   2.11633
   R29        2.12432   0.00003  -0.00121  -0.00070  -0.00191   2.12241
   R30        5.22914  -0.00030  -0.00676   0.00476  -0.00254   5.22660
   R31        5.30127   0.00098   0.01901   0.03795   0.05554   5.35681
   R32        2.12276   0.00016   0.00010  -0.00091   0.00152   2.12427
   R33        2.11865   0.00069  -0.00275   0.00002  -0.00273   2.11592
   R34        2.06899   0.00026  -0.00078   0.00046  -0.00032   2.06866
    A1        1.99034  -0.00171   0.01073  -0.00225   0.00848   1.99882
    A2        1.86041  -0.00034   0.00029   0.00111   0.00140   1.86181
    A3        1.86255  -0.00057   0.00016  -0.00088  -0.00071   1.86184
    A4        2.21168   0.00071  -0.00448  -0.00013  -0.00739   2.20429
    A5        2.20310  -0.00025  -0.00408  -0.00442  -0.01119   2.19190
    A6        1.84211  -0.00045  -0.00191  -0.00122  -0.00428   1.83782
    A7        1.83696  -0.00072  -0.00029  -0.00093  -0.00137   1.83559
    A8        1.99067   0.00047  -0.00096   0.00283   0.00194   1.99260
    A9        2.14018   0.00089   0.00247   0.00337   0.00577   2.14595
   A10        2.02935   0.00041  -0.00548   0.00212  -0.00336   2.02599
   A11        2.11366  -0.00130   0.00302  -0.00548  -0.00247   2.11119
   A12        2.06360   0.00096  -0.00408   0.00048  -0.00816   2.05543
   A13        2.09366   0.00093  -0.00689  -0.00098  -0.01241   2.08124
   A14        2.09640  -0.00203  -0.00212  -0.01602  -0.02310   2.07330
   A15        1.85846  -0.00013  -0.00068  -0.00036  -0.00085   1.85760
   A16        1.88382  -0.00001  -0.00244   0.00157  -0.00140   1.88242
   A17        1.94656  -0.00012   0.00265  -0.00659  -0.00406   1.94251
   A18        1.90755   0.00064  -0.00488   0.00632   0.00080   1.90836
   A19        1.92647  -0.00032   0.00153  -0.00238  -0.00067   1.92579
   A20        1.93861  -0.00004   0.00344   0.00166   0.00591   1.94452
   A21        1.91934   0.00018   0.00298   0.00505   0.00798   1.92733
   A22        1.94295  -0.00006   0.00960   0.00198   0.01155   1.95450
   A23        1.85142  -0.00006  -0.00781  -0.00577  -0.01355   1.83787
   A24        1.90434   0.00033  -0.00418   0.00244  -0.00184   1.90249
   A25        1.89667  -0.00011  -0.00112  -0.00084  -0.00195   1.89472
   A26        1.94820  -0.00030   0.00043  -0.00298  -0.00253   1.94567
   A27        2.24659  -0.00002  -0.00141   0.00015  -0.00164   2.24495
   A28        1.84426   0.00041   0.00030   0.00044   0.00135   1.84561
   A29        2.19117  -0.00038   0.00095  -0.00028   0.00042   2.19159
   A30        1.92222   0.00103  -0.00052   0.00202   0.00133   1.92355
   A31        2.27843  -0.00094  -0.00140  -0.00285  -0.00422   2.27421
   A32        2.08242  -0.00009   0.00187   0.00091   0.00291   2.08533
   A33        1.88336  -0.00013   0.00542  -0.00072   0.00929   1.89265
   A34        1.95710  -0.00090   0.00696  -0.00170   0.00139   1.95849
   A35        1.92776  -0.00024   0.00118  -0.00609  -0.00428   1.92348
   A36        2.71481  -0.00024   0.02822   0.01292   0.03980   2.75462
   A37        1.88774   0.00116  -0.01068   0.00803  -0.00417   1.88357
   A38        1.88644   0.00032  -0.00152   0.00430   0.00235   1.88879
   A39        0.90239  -0.00012   0.00026   0.00123   0.00222   0.90461
   A40        1.91930  -0.00014  -0.00170  -0.00320  -0.00429   1.91502
   A41        1.21102   0.00127   0.01170   0.01870   0.03017   1.24118
   A42        1.58278   0.00043  -0.03665  -0.01279  -0.04878   1.53400
   A43        1.87814  -0.00008   0.00275  -0.00037   0.00280   1.88094
   A44        1.69234   0.00039   0.00531   0.01492   0.02004   1.71238
   A45        1.93460   0.00000  -0.00114  -0.00473  -0.00566   1.92895
   A46        1.92914  -0.00036   0.00014  -0.00571  -0.00571   1.92343
   A47        0.87223  -0.00014  -0.01031  -0.00785  -0.01831   0.85392
   A48        1.89754   0.00078  -0.00662   0.00777   0.00037   1.89791
   A49        1.91118   0.00022  -0.00007   0.00371   0.00363   1.91480
   A50        1.17970   0.00073   0.00051   0.00432   0.00491   1.18461
   A51        2.63000  -0.00004  -0.00773  -0.00958  -0.01715   2.61285
   A52        1.91260  -0.00053   0.00475  -0.00032   0.00468   1.91728
   A53        1.97743  -0.00027   0.00194  -0.00062   0.00196   1.97939
   A54        2.09936   0.00068  -0.00597   0.00096  -0.00536   2.09400
   A55        2.20638  -0.00041   0.00403  -0.00039   0.00330   2.20968
   A56        2.01905   0.00368  -0.00519   0.01149   0.00630   2.02535
   A57        2.27655  -0.00337   0.00880  -0.00910  -0.00029   2.27626
   A58        1.98758  -0.00031  -0.00361  -0.00239  -0.00601   1.98158
   A59        2.17397  -0.00058  -0.00064  -0.00409  -0.00478   2.16919
   A60        2.04354   0.00175  -0.00108   0.00657   0.00548   2.04902
   A61        2.06552  -0.00118   0.00166  -0.00257  -0.00093   2.06459
   A62        1.10436  -0.00143  -0.00945  -0.01388  -0.02283   1.08153
   A63        1.13567  -0.00089   0.00175   0.00049   0.00240   1.13807
    D1       -2.84198   0.00056  -0.00988   0.01659   0.00633  -2.83566
    D2        1.39472  -0.00011  -0.00259   0.00863   0.00653   1.40125
    D3       -0.73937   0.00002  -0.00692   0.00967   0.00265  -0.73672
    D4        2.39495  -0.00137  -0.13413  -0.16162  -0.29567   2.09928
    D5        0.28225  -0.00187  -0.13710  -0.16940  -0.30661  -0.02436
    D6       -1.84032  -0.00144  -0.13828  -0.16325  -0.30150  -2.14182
    D7       -2.95451   0.00010   0.05593   0.03923   0.09744  -2.85708
    D8       -0.87732   0.00092   0.05038   0.04766   0.09914  -0.77818
    D9        1.27006  -0.00007   0.05392   0.03790   0.09150   1.36155
   D10       -2.42439  -0.00012   0.00162   0.00115  -0.00028  -2.42467
   D11       -3.11443  -0.00027   0.00609  -0.00279   0.00358  -3.11085
   D12       -2.23942  -0.00029  -0.00341  -0.00638  -0.00986  -2.24928
   D13       -1.04164   0.00063  -0.00091   0.00371   0.00249  -1.03915
   D14        1.08256  -0.00028   0.00442  -0.00376   0.00077   1.08333
   D15       -1.67190  -0.00012  -0.09367  -0.04415  -0.13808  -1.80999
   D16        0.46382   0.00014  -0.08256  -0.03687  -0.11971   0.34411
   D17        2.59174  -0.00008  -0.08533  -0.03954  -0.12512   2.46662
   D18        1.18934  -0.00014  -0.16477  -0.07461  -0.23912   0.95022
   D19       -2.95813   0.00012  -0.15366  -0.06733  -0.22074   3.10432
   D20       -0.83021  -0.00010  -0.15643  -0.07000  -0.22615  -1.05636
   D21       -0.23043   0.00025  -0.05355  -0.01521  -0.06886  -0.29930
   D22        2.96144  -0.00001  -0.04977  -0.02191  -0.07180   2.88963
   D23       -3.13823   0.00028   0.00587   0.01067   0.01654  -3.12168
   D24        0.05364   0.00002   0.00964   0.00397   0.01360   0.06724
   D25       -2.96515  -0.00015   0.05173   0.01897   0.07061  -2.89454
   D26        0.18232   0.00010   0.05199   0.02789   0.07983   0.26214
   D27       -0.05585  -0.00001  -0.00734  -0.00600  -0.01335  -0.06920
   D28        3.09162   0.00024  -0.00708   0.00292  -0.00413   3.08748
   D29        0.00471  -0.00006   0.00502  -0.00258   0.00245   0.00715
   D30        3.12961   0.00010   0.00079   0.00336   0.00412   3.13373
   D31        0.03146   0.00011   0.00141   0.00540   0.00687   0.03834
   D32       -3.11644  -0.00016   0.00109  -0.00416  -0.00310  -3.11954
   D33       -3.11253   0.00010   0.00799   0.00831   0.01631  -3.09621
   D34       -0.03044   0.00043   0.00349   0.01626   0.01980  -0.01064
   D35        0.01514  -0.00032  -0.00403  -0.01243  -0.01646  -0.00132
   D36        3.13738  -0.00038  -0.00917  -0.01839  -0.02756   3.10982
   D37        3.12803  -0.00002  -0.00164  -0.00200  -0.00364   3.12440
   D38       -0.01249   0.00003  -0.00148  -0.00023  -0.00172  -0.01421
   D39       -0.01528   0.00017   0.00071   0.00906   0.00976  -0.00552
   D40        3.12738   0.00022   0.00087   0.01083   0.01168   3.13906
   D41        0.00596   0.00011   0.00329   0.00511   0.00841   0.01437
   D42       -3.11606   0.00015   0.00851   0.01104   0.01954  -3.09653
   D43       -3.13384  -0.00009   0.00086  -0.00648  -0.00562  -3.13946
   D44        0.02733  -0.00005   0.00608  -0.00055   0.00550   0.03283
   D45        0.14254   0.00017   0.03744   0.02367   0.06027   0.20281
   D46       -3.01716   0.00011   0.03262   0.01807   0.04980  -2.96736
   D47        3.02582  -0.00075  -0.03897  -0.04951  -0.08759   2.93823
   D48       -0.13387  -0.00081  -0.04379  -0.05511  -0.09806  -0.23193
   D49        1.29446  -0.00033   0.05475   0.01476   0.06688   1.36133
   D50       -0.82636   0.00015   0.04935   0.01255   0.06222  -0.76415
   D51       -2.90373  -0.00051   0.05832   0.00950   0.06832  -2.83541
   D52       -1.57718  -0.00026   0.00965  -0.01136  -0.00055  -1.57772
   D53       -2.95807  -0.00009   0.04903   0.01959   0.06519  -2.89289
   D54        1.20430   0.00039   0.04362   0.01738   0.06053   1.26482
   D55       -0.87308  -0.00026   0.05260   0.01434   0.06663  -0.80645
   D56        0.45348  -0.00002   0.00392  -0.00653  -0.00223   0.45125
   D57       -0.82105   0.00008   0.05109   0.02430   0.07268  -0.74837
   D58       -2.94186   0.00056   0.04569   0.02210   0.06802  -2.87384
   D59        1.26395  -0.00010   0.05466   0.01905   0.07413   1.33808
   D60        2.59051   0.00014   0.00598  -0.00181   0.00526   2.59577
   D61        3.00407   0.00060  -0.01744   0.01913   0.00148   3.00555
   D62        1.53391   0.00006  -0.01814   0.00159  -0.01629   1.51761
   D63        0.90766   0.00020  -0.01393   0.02062   0.00643   0.91409
   D64       -1.18152   0.00025  -0.01568   0.01414  -0.00166  -1.18317
   D65        0.98961   0.00042  -0.01270   0.01538   0.00282   0.99242
   D66       -0.48056  -0.00011  -0.01340  -0.00216  -0.01495  -0.49551
   D67       -1.10681   0.00002  -0.00919   0.01688   0.00777  -1.09904
   D68        3.08720   0.00007  -0.01094   0.01040  -0.00032   3.08688
   D69       -1.14014   0.00042  -0.01360   0.01303  -0.00077  -1.14091
   D70       -2.61030  -0.00011  -0.01430  -0.00451  -0.01854  -2.62885
   D71        3.04663   0.00002  -0.01009   0.01452   0.00418   3.05081
   D72        0.95746   0.00007  -0.01184   0.00805  -0.00391   0.95355
   D73       -0.03823   0.00006  -0.00950  -0.00098  -0.01053  -0.04876
   D74        3.11791  -0.00007  -0.00579  -0.00612  -0.01192   3.10599
   D75       -3.13161  -0.00020  -0.00580  -0.00742  -0.01328   3.13829
   D76        0.02452  -0.00032  -0.00209  -0.01255  -0.01467   0.00986
   D77        0.01778  -0.00008   0.00568  -0.00082   0.00488   0.02266
   D78       -3.12508  -0.00012   0.00548  -0.00290   0.00262  -3.12246
   D79        3.14140   0.00010   0.00111   0.00557   0.00666  -3.13512
   D80       -0.00146   0.00005   0.00091   0.00350   0.00440   0.00294
   D81       -2.64739   0.00007  -0.01855  -0.00540  -0.02493  -2.67233
   D82       -0.57278   0.00012  -0.01450  -0.00212  -0.01532  -0.58810
   D83        1.48366   0.00111  -0.02370   0.00595  -0.01731   1.46635
   D84        0.03623   0.00004   0.01286   0.01153   0.02401   0.06024
   D85       -1.33581   0.00066   0.06718   0.06417   0.13428  -1.20154
   D86       -0.67588   0.00047  -0.00840   0.01316   0.00449  -0.67140
   D87       -3.05239   0.00007   0.03161   0.02848   0.05894  -2.99345
   D88        1.29133   0.00056   0.02002   0.02930   0.04914   1.34047
   D89       -1.13620  -0.00007   0.02887   0.01837   0.04753  -1.08867
   D90        0.73450  -0.00047   0.02943   0.00637   0.03633   0.77083
   D91       -3.05114   0.00010   0.03223   0.02944   0.06142  -2.98972
   D92        1.65509  -0.00011   0.01801   0.01858   0.03683   1.69192
   D93       -1.51812  -0.00068   0.00596  -0.00937  -0.00353  -1.52165
   D94        0.54291  -0.00029   0.00457  -0.00784  -0.00321   0.53970
   D95        0.03600   0.00005   0.01275   0.01142   0.02360   0.05960
   D96        2.63120   0.00013   0.00335   0.00115   0.00423   2.63542
         Item               Value     Threshold  Converged?
 Maximum Force            0.006418     0.000450     NO 
 RMS     Force            0.001230     0.000300     NO 
 Maximum Displacement     1.397698     0.001800     NO 
 RMS     Displacement     0.296105     0.001200     NO 
 Predicted change in Energy=-1.440923D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.194935    1.069890    0.329993
      2          8           0        2.602902   -1.026955    2.337527
      3          8           0        5.063421   -0.821913   -0.809377
      4          8           0       -4.223467   -0.235877    1.391472
      5          7           0       -0.084231    1.287068   -0.231378
      6          7           0       -1.756035    1.718662    1.303704
      7          7           0       -1.000980   -0.827735   -1.208699
      8          7           0       -3.159669   -1.428046   -0.222170
      9          7           0       -2.167655   -2.729842   -1.977855
     10          6           0        3.011673   -0.089682    0.175417
     11          6           0        1.258112    1.285585   -0.736687
     12          6           0       -1.017694    0.246188   -0.350320
     13          6           0       -2.071387    0.555710    0.587406
     14          6           0        3.598192   -0.395567    1.560718
     15          6           0        4.155918    0.263888   -0.797200
     16          6           0       -0.573244    2.112828    0.826700
     17          6           0       -3.215630   -0.308853    0.675994
     18          6           0       -2.096460   -1.640534   -1.110007
     19          1           0        2.415074   -0.960418   -0.195150
     20          1           0        1.346390    0.503147   -1.538924
     21          1           0        1.492578    2.313562   -1.135195
     22          1           0        3.937757    0.571367    2.012319
     23          1           0        4.477958   -1.080635    1.426113
     24          1           0        4.664023    1.198053   -0.432778
     25          1           0        3.740776    0.432436   -1.823344
     26          1           0        0.007826    2.979725    1.157144
     27          1           0       -3.934939   -2.054905   -0.190540
     28          1           0        2.893124   -0.973306    3.255976
     29          1           0        5.785134   -0.572961   -1.399472
     30          1           0       -1.353665   -2.963348   -2.493982
     31          1           0       -2.848634   -3.429232   -1.820406
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.931448   0.000000
     3  O    3.620123   3.999900   0.000000
     4  O    6.635334   6.936868   9.562084   0.000000
     5  N    2.357309   4.378888   5.592871   4.699603   0.000000
     6  N    4.120581   5.254287   7.577903   3.148991   2.310341
     7  N    4.022739   5.059978   6.077537   4.182775   2.503593
     8  N    5.934337   6.318239   8.266281   2.270853   4.102468
     9  N    6.228669   6.654364   7.569279   4.668896   4.850402
    10  C    1.426731   2.391714   2.390743   7.338079   3.412557
    11  C    1.435956   4.075181   4.350541   6.073846   1.434303
    12  C    3.385601   4.685523   6.191246   3.680109   1.403186
    13  C    4.304899   5.236099   7.399617   2.429933   2.270260
    14  C    2.373053   1.411625   2.818868   7.825120   4.427540
    15  C    2.401177   3.728893   1.415159   8.674914   4.398399
    16  C    2.999543   4.714736   6.562122   4.377158   1.428476
    17  C    5.594182   6.093577   8.426876   1.238131   3.629869
    18  C    5.275990   5.860544   7.212795   3.571360   3.659495
    19  H    2.108646   2.540504   2.722168   6.863858   3.361403
    20  H    2.129337   4.352805   4.013021   6.336930   2.090666
    21  H    2.046167   4.944863   4.763221   6.749581   2.087319
    22  H    2.473090   2.107660   3.342203   8.224517   4.660772
    23  H    3.322413   2.085519   2.325322   8.742403   5.400635
    24  H    2.587400   4.107733   2.093229   9.185397   4.753357
    25  H    2.726321   4.553836   2.085883   8.614572   4.230299
    26  H    3.019123   4.917439   6.624100   5.319666   2.191246
    27  H    6.900048   7.084573   9.103500   2.427936   5.098863
    28  H    3.636412   0.964705   4.610879   7.393649   5.112296
    29  H    4.310398   4.929288   0.964914  10.395917   6.266865
    30  H    6.069135   6.538159   6.971559   5.547216   4.979646
    31  H    7.092525   7.264888   8.391717   4.733269   5.693015
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.656011   0.000000
     8  N    3.768322   2.448172   0.000000
     9  N    5.543217   2.360242   2.400249   0.000000
    10  C    5.222469   4.308351   6.327302   6.199392   0.000000
    11  C    3.665492   3.129283   5.210115   5.422179   2.407960
    12  C    2.334335   1.374920   2.721679   3.581625   4.077377
    13  C    1.401780   2.507127   2.403134   4.169494   5.140405
    14  C    5.762272   5.385985   7.064941   7.156489   1.535132
    15  C    6.440601   5.287208   7.530677   7.095346   1.542819
    16  C    1.334876   3.601767   4.508604   5.818860   4.257564
    17  C    2.575899   2.953977   1.436114   3.741972   6.251233
    18  C    4.150432   1.367647   1.401363   1.394569   5.490945
    19  H    5.179014   3.565714   5.594386   5.225926   1.118674
    20  H    4.379846   2.718537   5.076210   4.795142   2.462434
    21  H    4.105559   4.011356   6.039589   6.288346   3.130644
    22  H    5.851299   6.059998   7.704807   8.005968   2.160747
    23  H    6.834743   6.084813   7.821180   7.646636   2.167076
    24  H    6.671098   6.066147   8.255356   8.030407   2.181381
    25  H    6.453506   4.944702   7.324021   6.703240   2.190717
    26  H    2.173238   4.594743   5.600355   6.867321   4.405468
    27  H    4.606539   3.339268   0.997496   2.602562   7.228516
    28  H    5.716007   5.926092   6.995755   7.489318   3.206975
    29  H    8.332343   6.793575   9.062379   8.260358   3.225821
    30  H    6.041981   2.517375   3.283280   0.991711   5.868545
    31  H    6.120020   3.248969   2.579893   0.988772   7.034139
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.531584   0.000000
    13  C    3.656707   1.444093   0.000000
    14  C    3.685149   5.036896   5.830643   0.000000
    15  C    3.073240   5.192906   6.386049   2.511119   0.000000
    16  C    2.546051   2.251057   2.174009   4.922572   5.331097
    17  C    4.955024   2.488436   1.436874   6.871567   7.539101
    18  C    4.467067   2.302299   2.775847   6.411847   6.543462
    19  H    2.583864   3.641960   4.799935   2.191324   2.211770
    20  H    1.124093   2.658515   4.025574   3.935236   2.915621
    21  H    1.127173   3.345374   4.331195   4.363593   3.377689
    22  H    3.904823   5.499482   6.175795   1.119915   2.834702
    23  H    4.543579   5.926074   6.802571   1.123131   2.618123
    24  H    3.420564   5.761489   6.842451   2.765799   1.124117
    25  H    2.841181   4.984729   6.293501   3.486803   1.119697
    26  H    2.831947   3.285782   3.244007   4.944310   5.329343
    27  H    6.198784   3.718989   3.300505   7.910018   8.438412
    28  H    4.870032   5.457750   5.839994   1.924786   4.421938
    29  H    4.938361   6.931825   8.182085   3.684686   1.928055
    30  H    5.287995   3.874182   4.732213   6.896012   6.606786
    31  H    6.345810   4.361446   4.720321   7.886488   7.984349
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.587403   0.000000
    18  C    4.489850   2.493133   0.000000
    19  H    4.406707   5.734828   4.653328   0.000000
    20  H    3.445612   5.135877   4.078303   2.256067   0.000000
    21  H    2.856037   5.685480   5.340103   3.528970   1.860636
    22  H    4.912324   7.330178   7.145153   3.088341   4.396722
    23  H    6.006009   7.768501   7.068830   2.626487   4.594184
    24  H    5.463704   8.098708   7.363447   3.126218   3.565550
    25  H    5.334531   7.428848   6.235333   2.519632   2.412256
    26  H    1.094690   4.630002   5.560107   4.811266   3.897945
    27  H    5.450301   2.077736   2.096933   6.443647   6.021147
    28  H    5.238446   6.664434   6.663554   3.484102   5.250083
    29  H    7.252467   9.240729   7.958834   3.599697   4.569454
    30  H    6.115844   4.534534   2.053526   4.847654   4.496557
    31  H    6.549733   4.012912   2.066367   6.036814   5.756828
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.349827   0.000000
    23  H    5.195514   1.834275   0.000000
    24  H    3.434504   2.626537   2.946610   0.000000
    25  H    3.011076   3.843230   3.659479   1.836363   0.000000
    26  H    2.811242   4.687843   6.044911   5.232818   5.413586
    27  H    7.030918   8.586574   8.622041   9.196878   8.232224
    28  H    5.661044   2.241419   2.423142   4.632255   5.337988
    29  H    5.179566   4.045072   3.154421   2.308220   2.317302
    30  H    6.147615   7.797443   7.274584   7.601210   6.159094
    31  H    7.231550   8.760690   8.350733   8.931814   7.637592
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.535224   0.000000
    28  H    5.325082   7.724686   0.000000
    29  H    7.248114   9.906437   5.495198   0.000000
    30  H    7.106651   3.576882   7.420074   7.607520   0.000000
    31  H    7.622329   2.392758   8.047920   9.103704   1.704607
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.076887   -0.905708   -0.470619
      2          8           0       -2.354986   -0.486262    2.417307
      3          8           0       -4.747277    1.508982   -0.091707
      4          8           0        4.401231   -1.067937    0.956030
      5          7           0        0.188748   -0.910766   -1.121602
      6          7           0        1.780628   -2.336532   -0.243658
      7          7           0        1.303891    1.270269   -0.604381
      8          7           0        3.481041    0.950062    0.468483
      9          7           0        2.645033    3.135945   -0.064626
     10          6           0       -2.788970    0.160133    0.155863
     11          6           0       -1.136088   -0.486813   -1.471316
     12          6           0        1.209251   -0.101382   -0.599681
     13          6           0        2.210129   -1.010709   -0.092956
     14          6           0       -3.380908   -0.414874    1.450315
     15          6           0       -3.935117    0.581765   -0.786933
     16          6           0        0.580685   -2.251410   -0.822265
     17          6           0        3.420718   -0.484770    0.474907
     18          6           0        2.461298    1.753543   -0.059115
     19          1           0       -2.112299    1.020602    0.386389
     20          1           0       -1.138670    0.628606   -1.610665
     21          1           0       -1.446698   -1.021215   -2.413895
     22          1           0       -3.811605   -1.421492    1.214876
     23          1           0       -4.196268    0.273906    1.799879
     24          1           0       -4.528835   -0.331482   -1.064631
     25          1           0       -3.510994    1.054482   -1.709094
     26          1           0       -0.079223   -3.085210   -1.082348
     27          1           0        4.305414    1.356066    0.856513
     28          1           0       -2.670804   -1.075321    3.112953
     29          1           0       -5.472942    1.740182   -0.684172
     30          1           0        1.866340    3.704610   -0.296459
     31          1           0        3.378555    3.527918    0.470138
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6784554      0.2221106      0.1993587
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       785.3031842798 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.132900413978     A.U. after   15 cycles
             Convg  =    0.5423D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000561869    0.003363076   -0.006088331
      2        8          -0.001586258   -0.001166208   -0.000296756
      3        8          -0.000242992   -0.000955085   -0.000369277
      4        8           0.000260977    0.001966583    0.001655914
      5        7           0.000532778    0.000211026    0.002562430
      6        7          -0.004810433   -0.000401682    0.002361023
      7        7          -0.002246518   -0.006062261   -0.000931757
      8        7          -0.003880602    0.004588432    0.007016430
      9        7          -0.001787392    0.000679628   -0.001129413
     10        6           0.003046639   -0.001520169    0.001377387
     11        6           0.001992743   -0.002332329    0.005011257
     12        6          -0.003967976    0.002338119    0.002341341
     13        6           0.005197883    0.002690478   -0.000393455
     14        6           0.002017405    0.004097201   -0.005216635
     15        6          -0.002616074   -0.000319540    0.004432323
     16        6           0.004792543    0.000492587   -0.003931265
     17        6          -0.003567437   -0.009864180   -0.006329757
     18        6           0.006591764    0.003630138   -0.001927176
     19        1          -0.000670898   -0.001435933   -0.000799651
     20        1           0.001347177    0.000110437   -0.001339986
     21        1          -0.000116837    0.001513462    0.000570972
     22        1          -0.000304326    0.000190942    0.003999600
     23        1           0.000048633   -0.001421075    0.001023184
     24        1           0.000338065   -0.000537634   -0.001692299
     25        1          -0.000488873    0.000946875   -0.001178330
     26        1          -0.000234261    0.000615467    0.000720512
     27        1           0.000815209    0.000080581   -0.001099471
     28        1          -0.000137983    0.000436131   -0.000330392
     29        1          -0.000502380    0.000234678    0.000004019
     30        1          -0.000433843   -0.000870817   -0.000079692
     31        1           0.001175135   -0.001298927    0.000057252
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009864180 RMS     0.002751172

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005649538 RMS     0.001176347
 Search for a local minimum.
 Step number   7 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7
 DE= -1.97D-03 DEPred=-1.44D-03 R= 1.37D+00
 SS=  1.41D+00  RLast= 8.02D-01 DXNew= 3.8906D+00 2.4069D+00
 Trust test= 1.37D+00 RLast= 8.02D-01 DXMaxT set to 2.41D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00052   0.00952   0.01135   0.01225   0.01377
     Eigenvalues ---    0.01378   0.01458   0.01565   0.01620   0.01631
     Eigenvalues ---    0.01951   0.01984   0.02022   0.02081   0.02088
     Eigenvalues ---    0.02163   0.02251   0.02333   0.02393   0.02412
     Eigenvalues ---    0.02577   0.03159   0.03499   0.04581   0.04771
     Eigenvalues ---    0.05598   0.05692   0.06219   0.06582   0.06946
     Eigenvalues ---    0.07828   0.08434   0.09038   0.11062   0.11470
     Eigenvalues ---    0.11805   0.11872   0.14043   0.14576   0.15465
     Eigenvalues ---    0.15998   0.16012   0.16030   0.16134   0.16374
     Eigenvalues ---    0.21461   0.22622   0.22957   0.23773   0.23981
     Eigenvalues ---    0.24534   0.24928   0.25011   0.25292   0.26063
     Eigenvalues ---    0.26427   0.29322   0.29818   0.30979   0.33971
     Eigenvalues ---    0.34197   0.34317   0.34459   0.35716   0.36559
     Eigenvalues ---    0.37892   0.39463   0.39747   0.41858   0.41941
     Eigenvalues ---    0.42549   0.43777   0.44381   0.45169   0.45336
     Eigenvalues ---    0.47897   0.48599   0.50684   0.52415   0.52833
     Eigenvalues ---    0.52908   0.54056   0.57402   0.59209   0.62152
     Eigenvalues ---    0.86372   0.984741000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-2.52007890D-03 EMin= 5.19561041D-04
 Quartic linear search produced a step of  1.03554.
 Iteration  1 RMS(Cart)=  0.19552422 RMS(Int)=  0.03618728
 Iteration  2 RMS(Cart)=  0.15725679 RMS(Int)=  0.01155259
 Iteration  3 RMS(Cart)=  0.05761705 RMS(Int)=  0.00194929
 Iteration  4 RMS(Cart)=  0.00148204 RMS(Int)=  0.00169120
 Iteration  5 RMS(Cart)=  0.00000143 RMS(Int)=  0.00169120
 Iteration  6 RMS(Cart)=  0.00000001 RMS(Int)=  0.00169120
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69613   0.00045   0.00254   0.00690   0.00944   2.70558
    R2        2.71356  -0.00519  -0.00990  -0.01501  -0.02491   2.68865
    R3        2.66758   0.00120   0.00089   0.00519   0.00608   2.67366
    R4        1.82303  -0.00033   0.00144   0.00032   0.00176   1.82479
    R5        2.67426   0.00008   0.00345   0.00330   0.00676   2.68102
    R6        1.82342  -0.00032   0.00158   0.00051   0.00209   1.82552
    R7        2.33973   0.00086  -0.00363  -0.00127  -0.00490   2.33483
    R8        2.71044   0.00178   0.01021   0.00978   0.01999   2.73043
    R9        2.65164   0.00290   0.00636   0.00589   0.01256   2.66420
   R10        2.69943  -0.00095   0.00076  -0.00537  -0.00428   2.69515
   R11        2.64898   0.00047   0.00092  -0.00048   0.00003   2.64901
   R12        2.52255   0.00465  -0.00032   0.00926   0.00887   2.53142
   R13        2.59822   0.00388   0.00146   0.00789   0.00932   2.60754
   R14        2.58448  -0.00344  -0.00035  -0.01119  -0.01156   2.57292
   R15        2.71386  -0.00565   0.00074  -0.01872  -0.01795   2.69591
   R16        2.64819   0.00389   0.00197   0.01323   0.01521   2.66341
   R17        1.88499  -0.00072   0.00345   0.00078   0.00423   1.88922
   R18        2.63535   0.00193   0.00288   0.00321   0.00609   2.64144
   R19        1.87406  -0.00011   0.00309   0.00286   0.00595   1.88001
   R20        1.86851   0.00012   0.00548   0.00453   0.01001   1.87852
   R21        2.90098  -0.00209  -0.00151  -0.00872  -0.00994   2.89104
   R22        2.91551  -0.00299   0.00329  -0.01267  -0.00803   2.90748
   R23        2.11399   0.00174  -0.00291   0.00421   0.00130   2.11529
   R24        2.12423   0.00099  -0.00534   0.00020  -0.00514   2.11909
   R25        2.13005   0.00115  -0.00494  -0.00010  -0.00504   2.12501
   R26        2.72894  -0.00172  -0.00652  -0.01044  -0.01715   2.71179
   R27        2.71530   0.00464   0.00568   0.01751   0.02320   2.73850
   R28        2.11633   0.00116   0.00088   0.00258   0.00513   2.12147
   R29        2.12241   0.00078  -0.00197  -0.00026  -0.00223   2.12018
   R30        5.22660  -0.00079  -0.00263   0.00428   0.00122   5.22783
   R31        5.35681   0.00080   0.05752   0.03773   0.09293   5.44974
   R32        2.12427   0.00017   0.00157  -0.00149   0.00318   2.12745
   R33        2.11592   0.00140  -0.00283   0.00213  -0.00069   2.11523
   R34        2.06866   0.00058  -0.00033   0.00063   0.00030   2.06896
    A1        1.99882  -0.00130   0.00878   0.00339   0.01217   2.01099
    A2        1.86181  -0.00035   0.00145  -0.00307  -0.00162   1.86019
    A3        1.86184  -0.00078  -0.00074  -0.00553  -0.00627   1.85557
    A4        2.20429   0.00056  -0.00766   0.00610  -0.00403   2.20026
    A5        2.19190  -0.00004  -0.01159   0.00233  -0.01146   2.18044
    A6        1.83782  -0.00035  -0.00444   0.00014  -0.00532   1.83251
    A7        1.83559  -0.00084  -0.00142  -0.00425  -0.00578   1.82981
    A8        1.99260   0.00003   0.00201  -0.00122   0.00063   1.99323
    A9        2.14595  -0.00009   0.00598   0.00231   0.00811   2.15406
   A10        2.02599   0.00107  -0.00348   0.00800   0.00434   2.03033
   A11        2.11119  -0.00098  -0.00256  -0.01050  -0.01322   2.09797
   A12        2.05543   0.00047  -0.00845  -0.00029  -0.01789   2.03755
   A13        2.08124   0.00061  -0.01286  -0.00179  -0.02374   2.05751
   A14        2.07330  -0.00134  -0.02392  -0.02208  -0.05714   2.01616
   A15        1.85760  -0.00024  -0.00088   0.00213   0.00138   1.85898
   A16        1.88242  -0.00005  -0.00144   0.00374   0.00145   1.88387
   A17        1.94251  -0.00001  -0.00420  -0.00393  -0.00823   1.93427
   A18        1.90836   0.00071   0.00083   0.01064   0.01098   1.91934
   A19        1.92579  -0.00016  -0.00070  -0.00778  -0.00840   1.91740
   A20        1.94452  -0.00023   0.00612  -0.00401   0.00315   1.94767
   A21        1.92733   0.00170   0.00827   0.01169   0.01981   1.94714
   A22        1.95450  -0.00096   0.01196   0.00206   0.01380   1.96830
   A23        1.83787  -0.00064  -0.01403  -0.00498  -0.01890   1.81897
   A24        1.90249   0.00036  -0.00191   0.00130  -0.00094   1.90156
   A25        1.89472  -0.00043  -0.00202  -0.00556  -0.00751   1.88721
   A26        1.94567  -0.00002  -0.00262  -0.00475  -0.00734   1.93833
   A27        2.24495   0.00015  -0.00169  -0.00079  -0.00274   2.24221
   A28        1.84561   0.00055   0.00139  -0.00040   0.00156   1.84717
   A29        2.19159  -0.00070   0.00044   0.00156   0.00162   2.19321
   A30        1.92355   0.00083   0.00138   0.00522   0.00646   1.93001
   A31        2.27421  -0.00024  -0.00437  -0.00350  -0.00779   2.26642
   A32        2.08533  -0.00060   0.00301  -0.00160   0.00142   2.08675
   A33        1.89265  -0.00089   0.00962  -0.00808   0.00694   1.89959
   A34        1.95849  -0.00084   0.00144  -0.01104  -0.01521   1.94328
   A35        1.92348   0.00014  -0.00443  -0.00833  -0.01160   1.91188
   A36        2.75462  -0.00116   0.04122  -0.00565   0.03306   2.78767
   A37        1.88357   0.00146  -0.00432   0.02188   0.01589   1.89946
   A38        1.88879   0.00029   0.00244   0.00761   0.00977   1.89856
   A39        0.90461  -0.00023   0.00230   0.00104   0.00395   0.90856
   A40        1.91502  -0.00009  -0.00444  -0.00080  -0.00455   1.91047
   A41        1.24118   0.00149   0.03124   0.02078   0.05171   1.29289
   A42        1.53400   0.00069  -0.05051   0.01046  -0.03897   1.49503
   A43        1.88094  -0.00063   0.00290  -0.00397  -0.00031   1.88063
   A44        1.71238   0.00003   0.02075   0.01589   0.03623   1.74860
   A45        1.92895   0.00038  -0.00586   0.00043  -0.00525   1.92370
   A46        1.92343   0.00004  -0.00591  -0.00678  -0.01291   1.91052
   A47        0.85392   0.00000  -0.01896  -0.00280  -0.02170   0.83221
   A48        1.89791   0.00093   0.00038   0.01366   0.01261   1.91051
   A49        1.91480   0.00005   0.00376   0.00348   0.00734   1.92214
   A50        1.18461   0.00083   0.00508   0.00629   0.01179   1.19640
   A51        2.61285  -0.00014  -0.01776  -0.00856  -0.02583   2.58702
   A52        1.91728  -0.00075   0.00485  -0.00641  -0.00121   1.91607
   A53        1.97939  -0.00019   0.00203  -0.00013   0.00245   1.98184
   A54        2.09400   0.00091  -0.00555   0.00649   0.00061   2.09462
   A55        2.20968  -0.00072   0.00342  -0.00637  -0.00328   2.20640
   A56        2.02535   0.00247   0.00652   0.02191   0.02843   2.05377
   A57        2.27626  -0.00320  -0.00030  -0.02049  -0.02080   2.25546
   A58        1.98158   0.00073  -0.00622  -0.00140  -0.00763   1.97395
   A59        2.16919   0.00062  -0.00495   0.00039  -0.00464   2.16455
   A60        2.04902   0.00064   0.00567   0.00872   0.01439   2.06341
   A61        2.06459  -0.00126  -0.00096  -0.00904  -0.01000   2.05459
   A62        1.08153  -0.00170  -0.02364  -0.01614  -0.03862   1.04291
   A63        1.13807  -0.00105   0.00249  -0.00165   0.00123   1.13930
    D1       -2.83566   0.00085   0.00655   0.04779   0.05398  -2.78167
    D2        1.40125   0.00017   0.00676   0.03247   0.03974   1.44099
    D3       -0.73672   0.00050   0.00275   0.03744   0.04004  -0.69668
    D4        2.09928  -0.00152  -0.30618  -0.14512  -0.45105   1.64823
    D5       -0.02436  -0.00252  -0.31750  -0.15642  -0.47417  -0.49853
    D6       -2.14182  -0.00154  -0.31221  -0.14862  -0.46084  -2.60266
    D7       -2.85708   0.00011   0.10090   0.01440   0.11842  -2.73866
    D8       -0.77818   0.00082   0.10266   0.02953   0.13330  -0.64488
    D9        1.36155   0.00022   0.09475   0.01481   0.10919   1.47074
   D10       -2.42467  -0.00043  -0.00029   0.00395  -0.00019  -2.42486
   D11       -3.11085  -0.00040   0.00370  -0.00980  -0.00548  -3.11634
   D12       -2.24928  -0.00033  -0.01022  -0.00763  -0.01800  -2.26728
   D13       -1.03915   0.00057   0.00258   0.00460   0.00659  -1.03256
   D14        1.08333  -0.00010   0.00080  -0.00769  -0.00675   1.07658
   D15       -1.80999  -0.00010  -0.14299   0.00389  -0.13945  -1.94944
   D16        0.34411   0.00006  -0.12396   0.01504  -0.10917   0.23494
   D17        2.46662   0.00000  -0.12957   0.00665  -0.12317   2.34345
   D18        0.95022   0.00046  -0.24762   0.03611  -0.21128   0.73893
   D19        3.10432   0.00062  -0.22858   0.04726  -0.18101   2.92331
   D20       -1.05636   0.00055  -0.23419   0.03887  -0.19501  -1.25137
   D21       -0.29930   0.00058  -0.07131   0.02935  -0.04224  -0.34153
   D22        2.88963   0.00045  -0.07436   0.02083  -0.05379   2.83584
   D23       -3.12168   0.00010   0.01713   0.00226   0.01933  -3.10235
   D24        0.06724  -0.00003   0.01409  -0.00627   0.00778   0.07502
   D25       -2.89454  -0.00055   0.07312  -0.01968   0.05318  -2.84136
   D26        0.26214  -0.00039   0.08266  -0.01850   0.06399   0.32614
   D27       -0.06920   0.00007  -0.01382   0.00806  -0.00573  -0.07493
   D28        3.08748   0.00023  -0.00428   0.00924   0.00509   3.09257
   D29        0.00715  -0.00004   0.00253   0.00169   0.00420   0.01135
   D30        3.13373   0.00014   0.00426   0.01112   0.01530  -3.13416
   D31        0.03834   0.00004   0.00712  -0.00589   0.00133   0.03966
   D32       -3.11954  -0.00012  -0.00321  -0.00702  -0.01026  -3.12980
   D33       -3.09621   0.00014   0.01689   0.00826   0.02528  -3.07093
   D34       -0.01064   0.00033   0.02050   0.01828   0.03893   0.02829
   D35       -0.00132  -0.00029  -0.01705  -0.01710  -0.03402  -0.03534
   D36        3.10982  -0.00026  -0.02854  -0.01426  -0.04272   3.06710
   D37        3.12440   0.00000  -0.00377   0.00070  -0.00299   3.12141
   D38       -0.01421  -0.00005  -0.00178  -0.00450  -0.00629  -0.02050
   D39       -0.00552   0.00026   0.01011   0.01889   0.02920   0.02368
   D40        3.13906   0.00021   0.01210   0.01369   0.02590  -3.11823
   D41        0.01437   0.00017   0.00871   0.01137   0.02010   0.03446
   D42       -3.09653   0.00012   0.02023   0.00822   0.02836  -3.06816
   D43       -3.13946  -0.00009  -0.00582  -0.00755  -0.01316   3.13056
   D44        0.03283  -0.00015   0.00570  -0.01070  -0.00490   0.02794
   D45        0.20281   0.00003   0.06241   0.00665   0.06625   0.26905
   D46       -2.96736   0.00008   0.05157   0.00946   0.05816  -2.90920
   D47        2.93823  -0.00097  -0.09071  -0.06229  -0.15012   2.78811
   D48       -0.23193  -0.00092  -0.10154  -0.05947  -0.15821  -0.39014
   D49        1.36133  -0.00050   0.06925  -0.01836   0.04710   1.40843
   D50       -0.76415   0.00017   0.06443  -0.01327   0.05185  -0.71230
   D51       -2.83541  -0.00068   0.07075  -0.02857   0.04277  -2.79264
   D52       -1.57772  -0.00012  -0.00056  -0.02033  -0.01937  -1.59709
   D53       -2.89289  -0.00033   0.06750  -0.00749   0.05514  -2.83774
   D54        1.26482   0.00034   0.06268  -0.00240   0.05989   1.32471
   D55       -0.80645  -0.00051   0.06900  -0.01771   0.05082  -0.75563
   D56        0.45125   0.00005  -0.00231  -0.00946  -0.01132   0.43992
   D57       -0.74837  -0.00025   0.07526  -0.01052   0.06086  -0.68750
   D58       -2.87384   0.00043   0.07044  -0.00543   0.06561  -2.80823
   D59        1.33808  -0.00043   0.07676  -0.02074   0.05654   1.39461
   D60        2.59577   0.00014   0.00545  -0.01249  -0.00560   2.59016
   D61        3.00555   0.00064   0.00153   0.04064   0.04188   3.04743
   D62        1.51761   0.00004  -0.01687   0.01617  -0.00063   1.51698
   D63        0.91409   0.00002   0.00666   0.03470   0.04121   0.95529
   D64       -1.18317   0.00034  -0.00172   0.03208   0.03031  -1.15286
   D65        0.99242   0.00058   0.00292   0.03054   0.03364   1.02606
   D66       -0.49551  -0.00002  -0.01548   0.00607  -0.00888  -0.50439
   D67       -1.09904  -0.00004   0.00804   0.02460   0.03297  -1.06608
   D68        3.08688   0.00028  -0.00033   0.02198   0.02207   3.10895
   D69       -1.14091   0.00045  -0.00080   0.03572   0.03458  -1.10633
   D70       -2.62885  -0.00015  -0.01920   0.01125  -0.00793  -2.63678
   D71        3.05081  -0.00017   0.00433   0.02978   0.03391   3.08472
   D72        0.95355   0.00015  -0.00405   0.02716   0.02301   0.97656
   D73       -0.04876   0.00008  -0.01091   0.00318  -0.00773  -0.05649
   D74        3.10599  -0.00008  -0.01234  -0.00505  -0.01743   3.08856
   D75        3.13829  -0.00008  -0.01375  -0.00492  -0.01871   3.11958
   D76        0.00986  -0.00024  -0.01519  -0.01316  -0.02841  -0.01856
   D77        0.02266  -0.00020   0.00505  -0.01131  -0.00609   0.01657
   D78       -3.12246  -0.00013   0.00271  -0.00507  -0.00220  -3.12466
   D79       -3.13512   0.00001   0.00690  -0.00109   0.00588  -3.12924
   D80        0.00294   0.00008   0.00455   0.00515   0.00977   0.01272
   D81       -2.67233   0.00094  -0.02582   0.00724  -0.01949  -2.69181
   D82       -0.58810   0.00028  -0.01587   0.00486  -0.00986  -0.59796
   D83        1.46635   0.00141  -0.01793   0.02611   0.00858   1.47493
   D84        0.06024  -0.00004   0.02487   0.00515   0.02925   0.08949
   D85       -1.20154   0.00100   0.13905   0.03294   0.17577  -1.02576
   D86       -0.67140   0.00060   0.00464   0.02077   0.02512  -0.64627
   D87       -2.99345  -0.00015   0.06104   0.01273   0.07133  -2.92211
   D88        1.34047   0.00047   0.05089   0.02124   0.07174   1.41221
   D89       -1.08867   0.00029   0.04922   0.00848   0.05847  -1.03020
   D90        0.77083  -0.00056   0.03762  -0.01028   0.02797   0.79880
   D91       -2.98972  -0.00011   0.06361   0.01400   0.07702  -2.91270
   D92        1.69192  -0.00007   0.03814   0.01319   0.05153   1.74345
   D93       -1.52165  -0.00021  -0.00366  -0.01528  -0.01928  -1.54094
   D94        0.53970  -0.00019  -0.00332  -0.01159  -0.01511   0.52459
   D95        0.05960  -0.00003   0.02444   0.00501   0.02808   0.08768
   D96        2.63542  -0.00001   0.00438  -0.00281   0.00101   2.63643
         Item               Value     Threshold  Converged?
 Maximum Force            0.005650     0.000450     NO 
 RMS     Force            0.001176     0.000300     NO 
 Maximum Displacement     1.946888     0.001800     NO 
 RMS     Displacement     0.393971     0.001200     NO 
 Predicted change in Energy=-3.035993D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.307134    1.347664    0.165703
      2          8           0        2.597926   -0.269184    2.638322
      3          8           0        4.559540   -1.375144   -0.657080
      4          8           0       -3.851143   -0.764922    1.628739
      5          7           0       -0.041052    1.314756   -0.162879
      6          7           0       -1.510408    1.314817    1.624928
      7          7           0       -0.965425   -0.664926   -1.403211
      8          7           0       -2.958143   -1.569723   -0.308742
      9          7           0       -2.176023   -2.433768   -2.409858
     10          6           0        2.874669    0.038066    0.278416
     11          6           0        1.254344    1.472560   -0.783148
     12          6           0       -0.931073    0.239607   -0.361755
     13          6           0       -1.856921    0.289986    0.733479
     14          6           0        3.569170   -0.019104    1.640365
     15          6           0        3.910533   -0.127942   -0.847028
     16          6           0       -0.421478    1.881955    1.089177
     17          6           0       -2.953918   -0.655446    0.786389
     18          6           0       -2.007732   -1.539241   -1.349048
     19          1           0        2.078355   -0.746755    0.224405
     20          1           0        1.344098    0.742679   -1.629729
     21          1           0        1.339049    2.531494   -1.151928
     22          1           0        4.097079    0.955404    1.819112
     23          1           0        4.318863   -0.853728    1.628762
     24          1           0        4.658569    0.711813   -0.795245
     25          1           0        3.401071   -0.120551   -1.843670
     26          1           0        0.148451    2.717986    1.507418
     27          1           0       -3.707454   -2.231153   -0.331275
     28          1           0        2.966290    0.056943    3.469226
     29          1           0        5.219310   -1.447440   -1.358987
     30          1           0       -1.403672   -2.547256   -3.026573
     31          1           0       -2.717910   -3.251144   -2.247283
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.968603   0.000000
     3  O    3.628221   3.991335   0.000000
     4  O    6.672920   6.546411   8.737100   0.000000
     5  N    2.371292   4.161706   5.352125   4.695929   0.000000
     6  N    4.087058   4.518234   7.020522   3.131193   2.314145
     7  N    4.149898   5.402598   5.620174   4.186895   2.512375
     8  N    6.038161   6.422343   7.528264   2.280128   4.104986
     9  N    6.405579   7.277371   7.039937   4.679886   4.863995
    10  C    1.431729   2.395860   2.389792   6.906859   3.213426
    11  C    1.422773   4.067597   4.364588   6.073674   1.444883
    12  C    3.462945   4.659739   5.730748   3.673956   1.409834
    13  C    4.333637   4.877167   6.773277   2.427188   2.269580
    14  C    2.373903   1.414841   2.845687   7.457709   4.250244
    15  C    2.402899   3.727004   1.418734   8.171828   4.261978
    16  C    2.929778   4.017966   6.202310   4.365739   1.426213
    17  C    5.663600   5.865307   7.684635   1.235537   3.642471
    18  C    5.408027   6.222881   6.605665   3.586774   3.663348
    19  H    2.107694   2.514961   2.707059   6.093556   2.981895
    20  H    2.125329   4.562041   3.971182   6.315141   2.097036
    21  H    2.018613   4.877968   5.087068   6.748079   2.088863
    22  H    2.468102   2.101947   3.431741   8.134494   4.602342
    23  H    3.321704   2.079069   2.356878   8.170488   5.188560
    24  H    2.618582   4.122862   2.093869   8.970598   4.780153
    25  H    2.718443   4.555808   2.079435   8.066439   4.090644
    26  H    2.887541   4.025178   6.395035   5.304914   2.189717
    27  H    7.016423   7.240555   8.317577   2.451965   5.103365
    28  H    3.607451   0.965635   4.649270   7.109166   4.880408
    29  H    4.314865   4.923254   0.966022   9.574208   6.060677
    30  H    6.255487   7.300236   6.522901   5.553266   4.997260
    31  H    7.226521   7.811488   7.681758   4.742264   5.688387
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658691   0.000000
     8  N    3.762391   2.446925   0.000000
     9  N    5.547471   2.368056   2.402701   0.000000
    10  C    4.761522   4.250692   6.078769   6.232677   0.000000
    11  C    3.669819   3.143358   5.217815   5.447293   2.410424
    12  C    2.332085   1.379852   2.717627   3.590482   3.864467
    13  C    1.401796   2.504410   2.399465   4.171478   4.760093
    14  C    5.251828   5.499363   6.986362   7.432506   1.529871
    15  C    6.130149   4.936867   7.038977   6.693686   1.538570
    16  C    1.339568   3.604785   4.505876   5.826417   3.862881
    17  C    2.582403   2.957793   1.426616   3.739458   5.891639
    18  C    4.151808   1.361530   1.409414   1.397791   5.382784
    19  H    4.369298   3.452596   5.131065   5.280632   1.119364
    20  H    4.366732   2.714141   5.059791   4.805171   2.545613
    21  H    4.160606   3.948525   5.999734   6.212242   3.259018
    22  H    5.622348   6.215929   7.789748   8.289902   2.170147
    23  H    6.219566   6.095261   7.564481   7.809642   2.168969
    24  H    6.654106   5.821884   7.965952   7.695017   2.188375
    25  H    6.181754   4.422289   6.700426   6.064282   2.192146
    26  H    2.175891   4.599627   5.597661   6.876685   4.015555
    27  H    4.607347   3.334792   0.999732   2.589757   6.988949
    28  H    5.002450   6.302390   7.212350   8.198210   3.192181
    29  H    7.862756   6.234199   8.245527   7.534462   3.222602
    30  H    6.046774   2.523991   3.280024   0.994858   5.992582
    31  H    6.107380   3.236076   2.577369   0.994070   6.962399
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.544365   0.000000
    13  C    3.657678   1.435016   0.000000
    14  C    3.668364   4.932302   5.510032   0.000000
    15  C    3.101778   4.879727   5.994681   2.513066   0.000000
    16  C    2.545896   2.249932   2.172874   4.454560   5.153145
    17  C    4.970043   2.492239   1.449152   6.609454   7.075804
    18  C    4.475749   2.301791   2.775920   6.507630   6.104887
    19  H    2.572841   3.220737   4.101266   2.181044   2.210832
    20  H    1.121375   2.652780   4.004524   4.027999   2.820849
    21  H    1.124507   3.321231   4.335130   4.390432   3.711885
    22  H    3.888489   5.527283   6.088637   1.122632   2.883876
    23  H    4.540947   5.720084   6.344282   1.121950   2.612095
    24  H    3.488213   5.626276   6.705710   2.766447   1.125801
    25  H    2.875960   4.592740   5.869985   3.489562   1.119330
    26  H    2.832098   3.286570   3.242789   4.382996   5.272190
    27  H    6.208150   3.716702   3.303682   7.856831   7.919800
    28  H    4.797646   5.468018   5.549954   1.927169   4.422197
    29  H    4.957716   6.455061   7.580905   3.709343   1.927712
    30  H    5.315725   3.884741   4.732164   7.273310   6.232517
    31  H    6.343176   4.351247   4.708062   8.067669   7.459984
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.597684   0.000000
    18  C    4.490625   2.497289   0.000000
    19  H    3.729224   5.064378   4.449707   0.000000
    20  H    3.436228   5.124971   4.064567   2.489047   0.000000
    21  H    2.922997   5.687111   5.273583   3.631498   1.851534
    22  H    4.669975   7.306019   7.316365   3.084750   4.417993
    23  H    5.499631   7.324087   7.025886   2.646420   4.692068
    24  H    5.543208   7.894360   7.057868   3.134423   3.418045
    25  H    5.217615   6.898493   5.613598   2.533504   2.240999
    26  H    1.094848   4.639462   5.561699   4.168342   3.895267
    27  H    5.452795   2.073606   2.098490   5.998983   6.003985
    28  H    4.524630   6.538652   7.106649   3.458789   5.394542
    29  H    6.992630   8.487140   7.227632   3.586599   4.459506
    30  H    6.125521   4.529999   2.048188   5.092659   4.508335
    31  H    6.538675   3.999565   2.059562   5.948560   5.729913
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.349468   0.000000
    23  H    5.298231   1.832588   0.000000
    24  H    3.802325   2.685046   2.905535   0.000000
    25  H    3.429838   3.880473   3.665743   1.836661   0.000000
    26  H    2.919662   4.335379   5.492194   5.446848   5.465036
    27  H    6.987380   8.699945   8.376205   8.880690   7.567900
    28  H    5.488750   2.192896   2.458877   4.634477   5.333610
    29  H    5.561584   4.139248   3.176468   2.301002   2.302508
    30  H    6.068815   8.124503   7.568857   7.235407   5.511235
    31  H    7.148261   8.981909   8.383764   8.498581   6.885161
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.537795   0.000000
    28  H    4.343968   8.013616   0.000000
    29  H    7.161052   9.019840   5.536326   0.000000
    30  H    7.119616   3.559770   8.250686   6.917683   0.000000
    31  H    7.612117   2.385512   8.713900   8.187911   1.682252
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.246202   -0.619820    0.983598
      2          8           0        2.476018   -1.571912   -1.818777
      3          8           0        4.013980    1.976639   -0.832264
      4          8           0       -4.032363   -1.415048   -1.131847
      5          7           0       -0.099327   -0.681309    1.326731
      6          7           0       -1.420663   -2.308609    0.346307
      7          7           0       -1.388339    1.342365    0.581599
      8          7           0       -3.407459    0.725368   -0.655296
      9          7           0       -2.912345    3.014322   -0.118151
     10          6           0        2.624033    0.151999   -0.161560
     11          6           0        1.157254   -0.096497    1.735003
     12          6           0       -1.148106   -0.014060    0.661543
     13          6           0       -1.975620   -1.044625    0.102590
     14          6           0        3.398983   -0.790316   -1.084600
     15          6           0        3.541133    1.291171    0.316368
     16          6           0       -0.302258   -2.063966    1.041838
     17          6           0       -3.191679   -0.683674   -0.598093
     18          6           0       -2.540007    1.667985   -0.067549
     19          1           0        1.720328    0.545682   -0.691943
     20          1           0        1.078878    1.019993    1.665794
     21          1           0        1.368192   -0.422081    2.790472
     22          1           0        4.074369   -1.434387   -0.460638
     23          1           0        4.016641   -0.176107   -1.791719
     24          1           0        4.405021    0.859582    0.895034
     25          1           0        2.967812    2.001030    0.964675
     26          1           0        0.411693   -2.809022    1.407704
     27          1           0       -4.244590    1.027624   -1.110619
     28          1           0        2.946653   -2.369457   -2.092413
     29          1           0        4.604038    2.670530   -0.510480
     30          1           0       -2.211056    3.681671    0.111157
     31          1           0       -3.554145    3.293006   -0.824270
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6290719      0.2460798      0.2120086
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       791.5454883820 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.135593068617     A.U. after   16 cycles
             Convg  =    0.8710D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.003254078    0.000340507   -0.003936623
      2        8          -0.000813704   -0.000364542   -0.001104330
      3        8          -0.000533108    0.001350166   -0.000335649
      4        8          -0.003650741   -0.000805745    0.003221926
      5        7           0.003115178   -0.004976063    0.001242608
      6        7          -0.000999222    0.000355044   -0.000609011
      7        7          -0.001374844   -0.002896291   -0.001281326
      8        7          -0.004197578   -0.002758052    0.001897539
      9        7          -0.001765471   -0.005291075   -0.005365838
     10        6          -0.000345316   -0.000519300    0.000170651
     11        6          -0.007266953   -0.001436399    0.005626136
     12        6           0.003208399    0.003090294   -0.001080371
     13        6          -0.003423261   -0.000359392    0.003929190
     14        6           0.003579509    0.004425437    0.000166977
     15        6           0.001412788   -0.001146872    0.003406231
     16        6          -0.000160396    0.001262193   -0.002670698
     17        6           0.007559358    0.001244375   -0.007440752
     18        6           0.001900482    0.006194231    0.006504107
     19        1          -0.000756657   -0.001632462   -0.001177904
     20        1           0.001861872   -0.001675887   -0.001340321
     21        1           0.000654990    0.003948580   -0.000018243
     22        1          -0.000138640    0.000165491    0.001291949
     23        1           0.000288422   -0.001859417    0.000227227
     24        1          -0.001495967   -0.001485095   -0.000791628
     25        1          -0.001153297    0.001574718   -0.001470771
     26        1           0.000207565    0.000218225    0.001102972
     27        1           0.001664575    0.001604449   -0.000683078
     28        1          -0.000794931   -0.000357650   -0.001056011
     29        1          -0.000914771   -0.000038181    0.000887906
     30        1           0.000158470    0.001069194    0.000065503
     31        1           0.000919173    0.000759517    0.000621631
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007559358 RMS     0.002625952

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005849339 RMS     0.001122668
 Search for a local minimum.
 Step number   8 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8
 DE= -2.69D-03 DEPred=-3.04D-03 R= 8.87D-01
 SS=  1.41D+00  RLast= 1.03D+00 DXNew= 4.0479D+00 3.0832D+00
 Trust test= 8.87D-01 RLast= 1.03D+00 DXMaxT set to 3.00D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00163   0.00785   0.01027   0.01105   0.01374
     Eigenvalues ---    0.01378   0.01433   0.01566   0.01620   0.01631
     Eigenvalues ---    0.01851   0.01993   0.02013   0.02045   0.02069
     Eigenvalues ---    0.02085   0.02240   0.02333   0.02394   0.02439
     Eigenvalues ---    0.03146   0.03261   0.03502   0.04486   0.04810
     Eigenvalues ---    0.05482   0.05624   0.06254   0.06433   0.06942
     Eigenvalues ---    0.07846   0.08413   0.09088   0.11203   0.11697
     Eigenvalues ---    0.11944   0.12208   0.14119   0.14352   0.15436
     Eigenvalues ---    0.15994   0.16013   0.16033   0.16208   0.16378
     Eigenvalues ---    0.20338   0.22254   0.22889   0.23652   0.23899
     Eigenvalues ---    0.24716   0.24904   0.25014   0.25467   0.26032
     Eigenvalues ---    0.26654   0.29273   0.29750   0.30920   0.33982
     Eigenvalues ---    0.34198   0.34312   0.34497   0.35708   0.36504
     Eigenvalues ---    0.38238   0.39492   0.39695   0.41818   0.41934
     Eigenvalues ---    0.42589   0.43562   0.44324   0.45190   0.45378
     Eigenvalues ---    0.47363   0.48233   0.51032   0.52642   0.52797
     Eigenvalues ---    0.52907   0.54669   0.57384   0.59152   0.60868
     Eigenvalues ---    0.87056   0.984221000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.42593592D-03 EMin= 1.62901545D-03
 Quartic linear search produced a step of  0.09449.
 Iteration  1 RMS(Cart)=  0.06024434 RMS(Int)=  0.00105169
 Iteration  2 RMS(Cart)=  0.00240457 RMS(Int)=  0.00015794
 Iteration  3 RMS(Cart)=  0.00000287 RMS(Int)=  0.00015792
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015792
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70558  -0.00075   0.00089   0.00205   0.00294   2.70852
    R2        2.68865  -0.00135  -0.00235  -0.00749  -0.00985   2.67881
    R3        2.67366  -0.00029   0.00057   0.00501   0.00558   2.67925
    R4        1.82479  -0.00133   0.00017  -0.00094  -0.00077   1.82401
    R5        2.68102  -0.00174   0.00064   0.00154   0.00217   2.68319
    R6        1.82552  -0.00127   0.00020  -0.00065  -0.00046   1.82506
    R7        2.33483   0.00492  -0.00046   0.00201   0.00154   2.33637
    R8        2.73043  -0.00293   0.00189  -0.00180   0.00009   2.73052
    R9        2.66420  -0.00205   0.00119  -0.00096   0.00032   2.66452
   R10        2.69515   0.00000  -0.00040  -0.00483  -0.00514   2.69001
   R11        2.64901  -0.00061   0.00000  -0.00149  -0.00162   2.64739
   R12        2.53142   0.00094   0.00084   0.00598   0.00679   2.53821
   R13        2.60754   0.00118   0.00088   0.00614   0.00701   2.61456
   R14        2.57292  -0.00175  -0.00109  -0.00732  -0.00842   2.56450
   R15        2.69591  -0.00165  -0.00170  -0.01261  -0.01431   2.68161
   R16        2.66341  -0.00054   0.00144   0.00869   0.01012   2.67352
   R17        1.88922  -0.00229   0.00040  -0.00183  -0.00143   1.88779
   R18        2.64144   0.00585   0.00058   0.00887   0.00944   2.65088
   R19        1.88001  -0.00004   0.00056   0.00209   0.00266   1.88267
   R20        1.87852  -0.00102   0.00095   0.00200   0.00294   1.88147
   R21        2.89104  -0.00025  -0.00094  -0.00332  -0.00415   2.88688
   R22        2.90748  -0.00207  -0.00076  -0.00944  -0.01017   2.89731
   R23        2.11529   0.00174   0.00012   0.00529   0.00541   2.12070
   R24        2.11909   0.00225  -0.00049   0.00331   0.00282   2.12192
   R25        2.12501   0.00377  -0.00048   0.00573   0.00525   2.13026
   R26        2.71179   0.00177  -0.00162  -0.00320  -0.00486   2.70692
   R27        2.73850  -0.00156   0.00219   0.00944   0.01164   2.75014
   R28        2.12147   0.00014   0.00049   0.00150   0.00216   2.12362
   R29        2.12018   0.00157  -0.00021   0.00191   0.00170   2.12188
   R30        5.22783  -0.00091   0.00012   0.00380   0.00389   5.23172
   R31        5.44974   0.00019   0.00878   0.02064   0.02925   5.47899
   R32        2.12745  -0.00064   0.00030  -0.00305  -0.00259   2.12486
   R33        2.11523   0.00184  -0.00007   0.00441   0.00435   2.11958
   R34        2.06896   0.00070   0.00003   0.00096   0.00098   2.06995
    A1        2.01099  -0.00253   0.00115  -0.00829  -0.00714   2.00385
    A2        1.86019   0.00047  -0.00015   0.00079   0.00064   1.86083
    A3        1.85557   0.00017  -0.00059   0.00045  -0.00014   1.85543
    A4        2.20026  -0.00080  -0.00038   0.00652   0.00535   2.20561
    A5        2.18044   0.00117  -0.00108   0.01392   0.01216   2.19260
    A6        1.83251   0.00006  -0.00050   0.00242   0.00159   1.83410
    A7        1.82981  -0.00020  -0.00055  -0.00190  -0.00248   1.82733
    A8        1.99323   0.00009   0.00006   0.00073   0.00079   1.99403
    A9        2.15406  -0.00183   0.00077  -0.00285  -0.00216   2.15190
   A10        2.03033   0.00145   0.00041   0.00817   0.00848   2.03880
   A11        2.09797   0.00036  -0.00125  -0.00605  -0.00739   2.09058
   A12        2.03755  -0.00080  -0.00169  -0.00219  -0.00468   2.03287
   A13        2.05751  -0.00051  -0.00224  -0.00197  -0.00501   2.05250
   A14        2.01616   0.00091  -0.00540  -0.00884  -0.01524   2.00092
   A15        1.85898  -0.00031   0.00013   0.00137   0.00146   1.86045
   A16        1.88387  -0.00004   0.00014   0.00282   0.00289   1.88676
   A17        1.93427   0.00011  -0.00078  -0.00076  -0.00155   1.93272
   A18        1.91934   0.00020   0.00104   0.00740   0.00836   1.92770
   A19        1.91740   0.00042  -0.00079  -0.00339  -0.00413   1.91327
   A20        1.94767  -0.00038   0.00030  -0.00686  -0.00648   1.94119
   A21        1.94714   0.00438   0.00187   0.01665   0.01851   1.96565
   A22        1.96830  -0.00313   0.00130  -0.01612  -0.01484   1.95346
   A23        1.81897  -0.00129  -0.00179   0.00068  -0.00115   1.81782
   A24        1.90156  -0.00003  -0.00009  -0.00078  -0.00085   1.90070
   A25        1.88721  -0.00054  -0.00071   0.00003  -0.00071   1.88651
   A26        1.93833   0.00070  -0.00069   0.00025  -0.00047   1.93786
   A27        2.24221   0.00061  -0.00026   0.00155   0.00118   2.24339
   A28        1.84717   0.00052   0.00015  -0.00054  -0.00022   1.84695
   A29        2.19321  -0.00114   0.00015  -0.00094  -0.00086   2.19235
   A30        1.93001  -0.00052   0.00061   0.00215   0.00269   1.93270
   A31        2.26642   0.00152  -0.00074   0.00136   0.00059   2.26701
   A32        2.08675  -0.00101   0.00013  -0.00347  -0.00332   2.08343
   A33        1.89959  -0.00174   0.00066  -0.01470  -0.01382   1.88577
   A34        1.94328   0.00009  -0.00144  -0.00346  -0.00500   1.93828
   A35        1.91188   0.00075  -0.00110  -0.00611  -0.00721   1.90467
   A36        2.78767  -0.00202   0.00312  -0.01579  -0.01289   2.77479
   A37        1.89946   0.00090   0.00150   0.01746   0.01886   1.91832
   A38        1.89856  -0.00006   0.00092   0.00413   0.00494   1.90351
   A39        0.90856  -0.00027   0.00037   0.00013   0.00045   0.90901
   A40        1.91047   0.00004  -0.00043   0.00293   0.00231   1.91278
   A41        1.29289   0.00089   0.00489   0.01097   0.01591   1.30880
   A42        1.49503   0.00044  -0.00368   0.01676   0.01309   1.50813
   A43        1.88063  -0.00092  -0.00003  -0.00473  -0.00471   1.87593
   A44        1.74860  -0.00053   0.00342   0.00766   0.01107   1.75967
   A45        1.92370   0.00057  -0.00050   0.00106   0.00054   1.92424
   A46        1.91052   0.00081  -0.00122   0.00049  -0.00076   1.90976
   A47        0.83221   0.00022  -0.00205   0.00126  -0.00083   0.83138
   A48        1.91051   0.00055   0.00119   0.01017   0.01121   1.92172
   A49        1.92214  -0.00037   0.00069   0.00194   0.00277   1.92491
   A50        1.19640   0.00042   0.00111   0.00367   0.00490   1.20130
   A51        2.58702  -0.00040  -0.00244  -0.00639  -0.00885   2.57817
   A52        1.91607  -0.00063  -0.00011  -0.00879  -0.00892   1.90715
   A53        1.98184   0.00015   0.00023  -0.00125  -0.00085   1.98099
   A54        2.09462   0.00070   0.00006   0.00807   0.00803   2.10265
   A55        2.20640  -0.00085  -0.00031  -0.00692  -0.00732   2.19908
   A56        2.05377  -0.00164   0.00269   0.01029   0.01295   2.06673
   A57        2.25546  -0.00075  -0.00196  -0.01492  -0.01691   2.23855
   A58        1.97395   0.00239  -0.00072   0.00464   0.00395   1.97790
   A59        2.16455   0.00149  -0.00044   0.00172   0.00128   2.16583
   A60        2.06341  -0.00136   0.00136   0.00360   0.00496   2.06837
   A61        2.05459  -0.00013  -0.00095  -0.00542  -0.00637   2.04822
   A62        1.04291  -0.00082  -0.00365  -0.00808  -0.01171   1.03120
   A63        1.13930  -0.00035   0.00012  -0.00078  -0.00070   1.13859
    D1       -2.78167   0.00049   0.00510   0.03349   0.03854  -2.74313
    D2        1.44099   0.00045   0.00376   0.02269   0.02650   1.46749
    D3       -0.69668   0.00088   0.00378   0.02982   0.03359  -0.66308
    D4        1.64823  -0.00081  -0.04262  -0.03414  -0.07680   1.57144
    D5       -0.49853  -0.00176  -0.04481  -0.03373  -0.07849  -0.57702
    D6       -2.60266  -0.00008  -0.04355  -0.02573  -0.06929  -2.67195
    D7       -2.73866   0.00014   0.01119  -0.00670   0.00462  -2.73404
    D8       -0.64488   0.00019   0.01260   0.00327   0.01595  -0.62893
    D9        1.47074   0.00081   0.01032   0.00059   0.01083   1.48158
   D10       -2.42486  -0.00082  -0.00002  -0.00488  -0.00505  -2.42990
   D11       -3.11634  -0.00032  -0.00052  -0.00818  -0.00855  -3.12489
   D12       -2.26728  -0.00020  -0.00170  -0.00460  -0.00639  -2.27368
   D13       -1.03256   0.00011   0.00062   0.00189   0.00249  -1.03007
   D14        1.07658   0.00021  -0.00064  -0.00801  -0.00869   1.06789
   D15       -1.94944   0.00030  -0.01318   0.03440   0.02111  -1.92832
   D16        0.23494  -0.00068  -0.01032   0.02480   0.01438   0.24932
   D17        2.34345  -0.00018  -0.01164   0.02466   0.01289   2.35634
   D18        0.73893   0.00163  -0.01996   0.10570   0.08585   0.82479
   D19        2.92331   0.00065  -0.01710   0.09610   0.07912   3.00243
   D20       -1.25137   0.00116  -0.01843   0.09596   0.07764  -1.17373
   D21       -0.34153   0.00107  -0.00399   0.05373   0.04959  -0.29194
   D22        2.83584   0.00130  -0.00508   0.05169   0.04644   2.88228
   D23       -3.10235  -0.00035   0.00183  -0.00851  -0.00664  -3.10899
   D24        0.07502  -0.00012   0.00074  -0.01055  -0.00979   0.06523
   D25       -2.84136  -0.00087   0.00503  -0.05272  -0.04780  -2.88916
   D26        0.32614  -0.00083   0.00605  -0.04869  -0.04268   0.28345
   D27       -0.07493  -0.00002  -0.00054   0.00655   0.00598  -0.06895
   D28        3.09257   0.00002   0.00048   0.01058   0.01110   3.10367
   D29        0.01135  -0.00024   0.00040  -0.00771  -0.00731   0.00403
   D30       -3.13416   0.00002   0.00145   0.00542   0.00688  -3.12728
   D31        0.03966   0.00013   0.00013   0.00064   0.00079   0.04045
   D32       -3.12980   0.00011  -0.00097  -0.00342  -0.00439  -3.13419
   D33       -3.07093   0.00007   0.00239   0.00178   0.00417  -3.06676
   D34        0.02829  -0.00016   0.00368   0.00422   0.00792   0.03621
   D35       -0.03534   0.00000  -0.00321  -0.00587  -0.00906  -0.04440
   D36        3.06710  -0.00004  -0.00404  -0.00913  -0.01314   3.05395
   D37        3.12141  -0.00014  -0.00028  -0.00673  -0.00704   3.11437
   D38       -0.02050  -0.00011  -0.00059  -0.00240  -0.00299  -0.02349
   D39        0.02368   0.00020   0.00276   0.01282   0.01565   0.03933
   D40       -3.11823   0.00023   0.00245   0.01714   0.01970  -3.09853
   D41        0.03446   0.00010   0.00190   0.00540   0.00728   0.04174
   D42       -3.06816   0.00016   0.00268   0.00846   0.01109  -3.05707
   D43        3.13056  -0.00022  -0.00124  -0.01453  -0.01567   3.11490
   D44        0.02794  -0.00016  -0.00046  -0.01147  -0.01185   0.01608
   D45        0.26905  -0.00036   0.00626  -0.01323  -0.00725   0.26181
   D46       -2.90920  -0.00035   0.00550  -0.01613  -0.01090  -2.92010
   D47        2.78811  -0.00070  -0.01419  -0.03725  -0.05117   2.73693
   D48       -0.39014  -0.00069  -0.01495  -0.04016  -0.05483  -0.44497
   D49        1.40843  -0.00030   0.00445  -0.02207  -0.01776   1.39067
   D50       -0.71230   0.00011   0.00490  -0.01953  -0.01456  -0.72686
   D51       -2.79264  -0.00044   0.00404  -0.03559  -0.03156  -2.82420
   D52       -1.59709   0.00007  -0.00183  -0.01546  -0.01727  -1.61436
   D53       -2.83774  -0.00042   0.00521  -0.01416  -0.00916  -2.84690
   D54        1.32471  -0.00001   0.00566  -0.01163  -0.00596   1.31875
   D55       -0.75563  -0.00056   0.00480  -0.02768  -0.02295  -0.77858
   D56        0.43992  -0.00005  -0.00107  -0.00756  -0.00867   0.43125
   D57       -0.68750  -0.00049   0.00575  -0.02010  -0.01449  -0.70200
   D58       -2.80823  -0.00008   0.00620  -0.01756  -0.01130  -2.81953
   D59        1.39461  -0.00063   0.00534  -0.03362  -0.02829   1.36632
   D60        2.59016  -0.00012  -0.00053  -0.01349  -0.01401   2.57616
   D61        3.04743   0.00016   0.00396   0.02994   0.03386   3.08129
   D62        1.51698  -0.00002  -0.00006   0.01442   0.01435   1.53133
   D63        0.95529  -0.00029   0.00389   0.02564   0.02959   0.98488
   D64       -1.15286   0.00037   0.00286   0.02882   0.03170  -1.12116
   D65        1.02606   0.00045   0.00318   0.02276   0.02594   1.05200
   D66       -0.50439   0.00026  -0.00084   0.00724   0.00642  -0.49796
   D67       -1.06608  -0.00001   0.00311   0.01846   0.02166  -1.04441
   D68        3.10895   0.00066   0.00209   0.02164   0.02378   3.13273
   D69       -1.10633   0.00003   0.00327   0.02657   0.02979  -1.07654
   D70       -2.63678  -0.00015  -0.00075   0.01104   0.01028  -2.62650
   D71        3.08472  -0.00042   0.00320   0.02226   0.02552   3.11023
   D72        0.97656   0.00025   0.00217   0.02544   0.02763   1.00419
   D73       -0.05649   0.00021  -0.00073   0.01183   0.01108  -0.04541
   D74        3.08856  -0.00003  -0.00165   0.00023  -0.00143   3.08713
   D75        3.11958   0.00039  -0.00177   0.00980   0.00800   3.12758
   D76       -0.01856   0.00014  -0.00268  -0.00180  -0.00451  -0.02306
   D77        0.01657  -0.00023  -0.00058  -0.00839  -0.00893   0.00764
   D78       -3.12466  -0.00026  -0.00021  -0.01334  -0.01348  -3.13814
   D79       -3.12924   0.00006   0.00056   0.00576   0.00631  -3.12292
   D80        0.01272   0.00003   0.00092   0.00080   0.00177   0.01448
   D81       -2.69181   0.00176  -0.00184   0.01446   0.01252  -2.67929
   D82       -0.59796   0.00023  -0.00093   0.00540   0.00443  -0.59353
   D83        1.47493   0.00073   0.00081   0.02242   0.02324   1.49817
   D84        0.08949  -0.00012   0.00276   0.00018   0.00292   0.09241
   D85       -1.02576   0.00118   0.01661   0.01104   0.02775  -0.99801
   D86       -0.64627   0.00032   0.00237   0.01524   0.01753  -0.62875
   D87       -2.92211  -0.00030   0.00674   0.00064   0.00726  -2.91485
   D88        1.41221  -0.00003   0.00678   0.00533   0.01201   1.42421
   D89       -1.03020   0.00056   0.00553   0.00002   0.00571  -1.02449
   D90        0.79880  -0.00023   0.00264  -0.01329  -0.01051   0.78829
   D91       -2.91270  -0.00027   0.00728   0.00137   0.00867  -2.90403
   D92        1.74345   0.00014   0.00487   0.01049   0.01526   1.75870
   D93       -1.54094   0.00056  -0.00182  -0.00939  -0.01128  -1.55221
   D94        0.52459   0.00011  -0.00143  -0.00834  -0.00985   0.51474
   D95        0.08768  -0.00011   0.00265   0.00013   0.00269   0.09037
   D96        2.63643  -0.00041   0.00010  -0.00504  -0.00500   2.63143
         Item               Value     Threshold  Converged?
 Maximum Force            0.005849     0.000450     NO 
 RMS     Force            0.001123     0.000300     NO 
 Maximum Displacement     0.272395     0.001800     NO 
 RMS     Displacement     0.060338     0.001200     NO 
 Predicted change in Energy=-8.038967D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.338660    1.385386    0.156930
      2          8           0        2.561891   -0.227669    2.613623
      3          8           0        4.432922   -1.448344   -0.704465
      4          8           0       -3.855275   -0.759359    1.601089
      5          7           0       -0.026319    1.331854   -0.120829
      6          7           0       -1.545619    1.339725    1.624744
      7          7           0       -0.901082   -0.673389   -1.364601
      8          7           0       -2.912839   -1.584860   -0.307398
      9          7           0       -2.083889   -2.453650   -2.393362
     10          6           0        2.858513    0.054035    0.264462
     11          6           0        1.259049    1.530985   -0.750112
     12          6           0       -0.900619    0.245669   -0.330396
     13          6           0       -1.849921    0.296042    0.741136
     14          6           0        3.555535   -0.033967    1.621002
     15          6           0        3.867252   -0.156664   -0.870754
     16          6           0       -0.447122    1.914438    1.107933
     17          6           0       -2.942253   -0.665075    0.772795
     18          6           0       -1.935478   -1.551149   -1.329746
     19          1           0        2.029790   -0.701180    0.216881
     20          1           0        1.348454    0.831635   -1.624043
     21          1           0        1.322556    2.605828   -1.083955
     22          1           0        4.139850    0.906596    1.812793
     23          1           0        4.250925   -0.915566    1.619496
     24          1           0        4.670501    0.628842   -0.824842
     25          1           0        3.351157   -0.100708   -1.865024
     26          1           0        0.092081    2.768904    1.530994
     27          1           0       -3.661130   -2.244757   -0.357882
     28          1           0        2.938594    0.084091    3.445825
     29          1           0        5.075165   -1.556991   -1.417523
     30          1           0       -1.300041   -2.558888   -2.999208
     31          1           0       -2.589207   -3.293516   -2.218565
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.947392   0.000000
     3  O    3.627390   4.000064   0.000000
     4  O    6.711956   6.518277   8.630440   0.000000
     5  N    2.381836   4.075313   5.287246   4.690317   0.000000
     6  N    4.152611   4.506245   6.995820   3.121094   2.314165
     7  N    4.129108   5.293120   5.430280   4.186879   2.516580
     8  N    6.051132   6.351929   7.357751   2.282972   4.107801
     9  N    6.387575   7.183882   6.806750   4.686584   4.871143
    10  C    1.433285   2.384512   2.382169   6.893702   3.178605
    11  C    1.417563   4.013101   4.353384   6.077017   1.444930
    12  C    3.468338   4.569494   5.608589   3.670246   1.410006
    13  C    4.367170   4.821262   6.678829   2.423806   2.267468
    14  C    2.374627   1.417796   2.859732   7.446254   4.210596
    15  C    2.402217   3.721545   1.419884   8.130847   4.235324
    16  C    2.990799   3.988719   6.197412   4.359805   1.423494
    17  C    5.698396   5.820272   7.562342   1.236353   3.645402
    18  C    5.394598   6.126017   6.399849   3.591984   3.663069
    19  H    2.110154   2.500343   2.679958   6.045941   2.911161
    20  H    2.111637   4.533472   3.944347   6.325467   2.097587
    21  H    2.015377   4.820451   5.123935   6.733786   2.090475
    22  H    2.493072   2.101866   3.459512   8.169593   4.612668
    23  H    3.330201   2.077096   2.391186   8.107726   5.135606
    24  H    2.640780   4.123456   2.094191   8.972240   4.801039
    25  H    2.705905   4.549432   2.081643   8.023741   4.062240
    26  H    2.974776   4.031315   6.451773   5.294825   2.192636
    27  H    7.031390   7.185017   8.140521   2.466103   5.104918
    28  H    3.587495   0.965226   4.669720   7.090213   4.802984
    29  H    4.315663   4.932928   0.965780   9.460497   6.004331
    30  H    6.225644   7.200901   6.274235   5.561498   5.004529
    31  H    7.198539   7.699563   7.416702   4.755484   5.688843
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.661179   0.000000
     8  N    3.762401   2.448596   0.000000
     9  N    5.551991   2.372069   2.406907   0.000000
    10  C    4.785367   4.161436   6.026732   6.146531   0.000000
    11  C    3.680038   3.146907   5.225814   5.454614   2.401880
    12  C    2.331427   1.383563   2.720367   3.597538   3.810729
    13  C    1.400941   2.504839   2.401461   4.176198   4.738685
    14  C    5.282879   5.402233   6.925594   7.333013   1.527673
    15  C    6.145393   4.821607   6.951744   6.558243   1.533188
    16  C    1.343162   3.607818   4.508659   5.832518   3.885841
    17  C    2.587591   2.955488   1.419045   3.736354   5.867231
    18  C    4.151885   1.357074   1.414767   1.402788   5.300987
    19  H    4.350968   3.330446   5.048301   5.177535   1.122228
    20  H    4.380459   2.718974   5.072634   4.813099   2.539959
    21  H    4.143246   3.971976   6.008617   6.238327   3.269410
    22  H    5.705043   6.164672   7.774509   8.229090   2.183120
    23  H    6.219830   5.958747   7.448516   7.654972   2.171418
    24  H    6.719075   5.747146   7.916771   7.588399   2.190956
    25  H    6.183181   4.319713   6.623182   5.946024   2.191199
    26  H    2.175638   4.606541   5.600401   6.885527   4.077716
    27  H    4.610282   3.331748   0.998975   2.583506   6.941001
    28  H    5.000112   6.201378   7.149221   8.109351   3.182513
    29  H    7.840990   6.041448   8.064822   7.280681   3.215280
    30  H    6.053133   2.527097   3.285679   0.996264   5.896820
    31  H    6.109584   3.231731   2.583951   0.995629   6.859240
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.548012   0.000000
    13  C    3.662594   1.432443   0.000000
    14  C    3.653095   4.872726   5.486531   0.000000
    15  C    3.108928   4.815231   5.957281   2.514174   0.000000
    16  C    2.551546   2.249275   2.172921   4.481158   5.178657
    17  C    4.979243   2.492941   1.455314   6.583236   7.023467
    18  C    4.476664   2.301779   2.776327   6.415604   5.985560
    19  H    2.551799   3.127832   4.039981   2.178217   2.203568
    20  H    1.122870   2.659926   4.013792   4.018805   2.808652
    21  H    1.127286   3.328770   4.327895   4.389933   3.761954
    22  H    3.906067   5.516921   6.115438   1.123773   2.899355
    23  H    4.533429   5.629294   6.281706   1.122848   2.631441
    24  H    3.529511   5.606128   6.714085   2.768505   1.124428
    25  H    2.877909   4.533504   5.831010   3.492650   1.121631
    26  H    2.845647   3.288912   3.241958   4.456423   5.345958
    27  H    6.214357   3.717983   3.308169   7.802809   7.829412
    28  H    4.745553   5.387533   5.503648   1.929905   4.421903
    29  H    4.954168   6.335726   7.486679   3.723105   1.928452
    30  H    5.323010   3.891997   4.737423   7.162276   6.082920
    31  H    6.343598   4.352280   4.710765   7.945111   7.303581
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.604425   0.000000
    18  C    4.490854   2.493873   0.000000
    19  H    3.710865   5.003154   4.340259   0.000000
    20  H    3.443870   5.137620   4.067982   2.490531   0.000000
    21  H    2.900716   5.686380   5.287311   3.623349   1.854758
    22  H    4.748988   7.328569   7.268127   3.095841   4.428245
    23  H    5.508381   7.247169   6.882846   2.635665   4.690160
    24  H    5.619469   7.885473   6.974686   3.134884   3.422842
    25  H    5.227447   6.847160   5.508067   2.537893   2.222196
    26  H    1.095369   4.644810   5.563963   4.186060   3.909698
    27  H    5.456863   2.071379   2.098449   5.924487   6.013591
    28  H    4.503220   6.503130   7.016885   3.445092   5.365718
    29  H    6.994598   8.358947   7.011195   3.560618   4.431317
    30  H    6.132432   4.528951   2.050956   4.988195   4.516775
    31  H    6.540405   3.997697   2.062330   5.829815   5.733717
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.383570   0.000000
    23  H    5.318291   1.835750   0.000000
    24  H    3.896710   2.704784   2.921648   0.000000
    25  H    3.471401   3.893974   3.689912   1.831636   0.000000
    26  H    2.894585   4.464532   5.556901   5.575999   5.512639
    27  H    6.992316   8.688967   8.263013   8.825627   7.486026
    28  H    5.430438   2.187767   2.461099   4.640566   5.330054
    29  H    5.614483   4.168815   3.211585   2.300629   2.300701
    30  H    6.100861   8.047196   7.405820   7.108929   5.381697
    31  H    7.168786   8.897921   8.195900   8.368436   6.753291
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541501   0.000000
    28  H    4.356311   7.965430   0.000000
    29  H    7.227604   8.827158   5.559698   0.000000
    30  H    7.130646   3.556687   8.154130   6.644455   0.000000
    31  H    7.615868   2.389782   8.605239   7.899354   1.676613
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.280947   -0.678414   -0.979793
      2          8           0       -2.423017   -1.533020    1.837401
      3          8           0       -3.880894    2.045438    0.803115
      4          8           0        4.054514   -1.331168    1.138273
      5          7           0        0.079453   -0.766119   -1.286327
      6          7           0        1.466985   -2.329444   -0.293287
      7          7           0        1.314466    1.315822   -0.598258
      8          7           0        3.365988    0.784981    0.628562
      9          7           0        2.807124    3.048601    0.031153
     10          6           0       -2.607122    0.141414    0.149719
     11          6           0       -1.178447   -0.223871   -1.746193
     12          6           0        1.114203   -0.052278   -0.647705
     13          6           0        1.975772   -1.042652   -0.074339
     14          6           0       -3.368948   -0.749074    1.129737
     15          6           0       -3.499959    1.289043   -0.336546
     16          6           0        0.331702   -2.134069   -0.983971
     17          6           0        3.192184   -0.623193    0.605613
     18          6           0        2.461332    1.689120    0.023833
     19          1           0       -1.675905    0.530964    0.640108
     20          1           0       -1.109129    0.896802   -1.757322
     21          1           0       -1.376420   -0.627236   -2.780058
     22          1           0       -4.095058   -1.399613    0.570782
     23          1           0       -3.926984   -0.100529    1.856903
     24          1           0       -4.410332    0.878310   -0.853129
     25          1           0       -2.935188    1.946304   -1.048655
     26          1           0       -0.352074   -2.915364   -1.333059
     27          1           0        4.204097    1.128799    1.049649
     28          1           0       -2.893398   -2.314257    2.153743
     29          1           0       -4.453678    2.752758    0.480085
     30          1           0        2.087204    3.691337   -0.216127
     31          1           0        3.417202    3.365505    0.751329
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6218915      0.2517540      0.2151157
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       792.9265581530 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.136629155915     A.U. after   17 cycles
             Convg  =    0.3758D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.004634874   -0.000793998   -0.000629578
      2        8           0.000587136    0.000038257   -0.001121765
      3        8          -0.000347142    0.001936545   -0.000475546
      4        8          -0.003532737   -0.001953972    0.002034610
      5        7           0.003177023   -0.005049520    0.000770785
      6        7           0.001750295    0.000208533   -0.002062705
      7        7          -0.000048537   -0.000247942    0.000049723
      8        7          -0.001487089   -0.004941203   -0.003767512
      9        7          -0.000943762   -0.004454349   -0.004301170
     10        6          -0.002094605    0.000289642    0.001018758
     11        6          -0.009325700    0.000035565    0.001234011
     12        6           0.005199135    0.002224239   -0.002864298
     13        6          -0.006917259   -0.002037178    0.004110665
     14        6           0.002444951    0.002953739    0.003705972
     15        6           0.002834757   -0.002745532    0.000067122
     16        6          -0.002359818    0.000674679   -0.001341217
     17        6           0.009246515    0.007381801   -0.002553832
     18        6          -0.001983749    0.002902599    0.006524833
     19        1          -0.000056664   -0.000839716   -0.000800280
     20        1           0.000505497   -0.001117472   -0.001692964
     21        1           0.000472230    0.002564008    0.000615959
     22        1          -0.000935485   -0.000681580   -0.000295437
     23        1           0.000220188   -0.000997717   -0.000596310
     24        1          -0.001120566   -0.000826920    0.000034684
     25        1          -0.000837274    0.001318924   -0.000313753
     26        1           0.000365705   -0.000222491    0.000646864
     27        1           0.001161905    0.001334018    0.000017265
     28        1          -0.000758151   -0.000341655   -0.000906704
     29        1          -0.000791486   -0.000015160    0.000835804
     30        1           0.000021066    0.001676659    0.000831452
     31        1           0.000918748    0.001727197    0.001224563
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009325700 RMS     0.002672600

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004607099 RMS     0.001036843
 Search for a local minimum.
 Step number   9 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8    9
 DE= -1.04D-03 DEPred=-8.04D-04 R= 1.29D+00
 SS=  1.41D+00  RLast= 2.80D-01 DXNew= 5.0454D+00 8.3871D-01
 Trust test= 1.29D+00 RLast= 2.80D-01 DXMaxT set to 3.00D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00164   0.00577   0.00970   0.01105   0.01372
     Eigenvalues ---    0.01378   0.01406   0.01570   0.01609   0.01625
     Eigenvalues ---    0.01672   0.01993   0.02019   0.02042   0.02093
     Eigenvalues ---    0.02106   0.02231   0.02338   0.02391   0.02425
     Eigenvalues ---    0.03203   0.03365   0.03534   0.04464   0.04814
     Eigenvalues ---    0.05457   0.05621   0.06265   0.06342   0.06975
     Eigenvalues ---    0.07819   0.08700   0.08993   0.11276   0.11848
     Eigenvalues ---    0.11997   0.12145   0.14205   0.14306   0.15783
     Eigenvalues ---    0.15978   0.16014   0.16026   0.16131   0.16417
     Eigenvalues ---    0.22227   0.22290   0.22850   0.23608   0.24000
     Eigenvalues ---    0.24235   0.24942   0.24996   0.25105   0.25956
     Eigenvalues ---    0.26324   0.29252   0.29993   0.31289   0.33990
     Eigenvalues ---    0.34226   0.34323   0.34340   0.35207   0.35870
     Eigenvalues ---    0.39134   0.39481   0.40627   0.41837   0.42356
     Eigenvalues ---    0.42398   0.43864   0.44701   0.45156   0.45301
     Eigenvalues ---    0.47403   0.48206   0.50159   0.52422   0.52757
     Eigenvalues ---    0.52909   0.52941   0.57660   0.59181   0.62572
     Eigenvalues ---    0.87057   0.972961000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.42133532D-03 EMin= 1.63958588D-03
 Quartic linear search produced a step of  0.65251.
 Iteration  1 RMS(Cart)=  0.08780952 RMS(Int)=  0.00239090
 Iteration  2 RMS(Cart)=  0.00693515 RMS(Int)=  0.00028211
 Iteration  3 RMS(Cart)=  0.00002154 RMS(Int)=  0.00028173
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00028173
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70852  -0.00031   0.00192  -0.00237  -0.00046   2.70806
    R2        2.67881   0.00329  -0.00642   0.00942   0.00299   2.68180
    R3        2.67925  -0.00126   0.00364  -0.00237   0.00127   2.68052
    R4        1.82401  -0.00119  -0.00051  -0.00245  -0.00295   1.82106
    R5        2.68319  -0.00216   0.00142  -0.00528  -0.00386   2.67933
    R6        1.82506  -0.00114  -0.00030  -0.00225  -0.00254   1.82252
    R7        2.33637   0.00412   0.00101   0.00460   0.00561   2.34198
    R8        2.73052  -0.00425   0.00006  -0.01370  -0.01365   2.71687
    R9        2.66452  -0.00368   0.00021  -0.00763  -0.00720   2.65732
   R10        2.69001  -0.00026  -0.00335  -0.00110  -0.00425   2.68576
   R11        2.64739  -0.00130  -0.00105  -0.00130  -0.00262   2.64478
   R12        2.53821  -0.00146   0.00443  -0.00237   0.00200   2.54020
   R13        2.61456  -0.00125   0.00458  -0.00164   0.00294   2.61749
   R14        2.56450  -0.00035  -0.00549   0.00027  -0.00524   2.55926
   R15        2.68161   0.00207  -0.00934   0.00709  -0.00225   2.67936
   R16        2.67352  -0.00350   0.00660  -0.00915  -0.00256   2.67096
   R17        1.88779  -0.00175  -0.00093  -0.00367  -0.00460   1.88319
   R18        2.65088   0.00238   0.00616   0.00621   0.01237   2.66326
   R19        1.88267  -0.00067   0.00173  -0.00106   0.00067   1.88334
   R20        1.88147  -0.00171   0.00192  -0.00319  -0.00127   1.88020
   R21        2.88688   0.00087  -0.00271   0.00526   0.00270   2.88958
   R22        2.89731  -0.00005  -0.00664   0.00001  -0.00665   2.89066
   R23        2.12070   0.00064   0.00353   0.00128   0.00481   2.12551
   R24        2.12192   0.00205   0.00184   0.00632   0.00816   2.13008
   R25        2.13026   0.00229   0.00343   0.00643   0.00986   2.14012
   R26        2.70692   0.00288  -0.00317   0.00953   0.00627   2.71320
   R27        2.75014  -0.00461   0.00760  -0.01115  -0.00354   2.74660
   R28        2.12362  -0.00102   0.00141  -0.00536  -0.00376   2.11986
   R29        2.12188   0.00092   0.00111   0.00249   0.00359   2.12547
   R30        5.23172  -0.00024   0.00254  -0.00663  -0.00409   5.22762
   R31        5.47899   0.00005   0.01909   0.01519   0.03417   5.51315
   R32        2.12486  -0.00059  -0.00169  -0.00364  -0.00540   2.11946
   R33        2.11958   0.00073   0.00284   0.00182   0.00466   2.12423
   R34        2.06995   0.00026   0.00064   0.00051   0.00115   2.07110
    A1        2.00385   0.00127  -0.00466   0.00597   0.00131   2.00516
    A2        1.86083   0.00054   0.00042   0.00423   0.00465   1.86548
    A3        1.85543   0.00022  -0.00009   0.00110   0.00101   1.85643
    A4        2.20561  -0.00069   0.00349   0.00061   0.00238   2.20799
    A5        2.19260   0.00066   0.00794   0.00952   0.01601   2.20861
    A6        1.83410   0.00029   0.00104   0.00183   0.00222   1.83631
    A7        1.82733   0.00034  -0.00162   0.00256   0.00088   1.82821
    A8        1.99403  -0.00012   0.00052   0.00025   0.00081   1.99484
    A9        2.15190  -0.00174  -0.00141  -0.00801  -0.00957   2.14233
   A10        2.03880   0.00081   0.00553   0.00232   0.00763   2.04643
   A11        2.09058   0.00092  -0.00482   0.00476  -0.00026   2.09032
   A12        2.03287  -0.00147  -0.00305  -0.01752  -0.02166   2.01121
   A13        2.05250  -0.00136  -0.00327  -0.01832  -0.02267   2.02984
   A14        2.00092   0.00189  -0.00994   0.00539  -0.00600   1.99492
   A15        1.86045  -0.00021   0.00095  -0.00066   0.00019   1.86064
   A16        1.88676  -0.00001   0.00189  -0.00213  -0.00016   1.88661
   A17        1.93272   0.00018  -0.00101   0.00572   0.00469   1.93741
   A18        1.92770  -0.00015   0.00546  -0.00091   0.00444   1.93214
   A19        1.91327   0.00042  -0.00269   0.00295   0.00039   1.91366
   A20        1.94119  -0.00023  -0.00423  -0.00482  -0.00908   1.93211
   A21        1.96565   0.00136   0.01208   0.00658   0.01867   1.98432
   A22        1.95346  -0.00075  -0.00968  -0.00241  -0.01211   1.94136
   A23        1.81782  -0.00082  -0.00075  -0.00914  -0.00996   1.80786
   A24        1.90070  -0.00016  -0.00056  -0.00153  -0.00202   1.89868
   A25        1.88651  -0.00010  -0.00046   0.00106   0.00060   1.88711
   A26        1.93786   0.00049  -0.00031   0.00556   0.00519   1.94304
   A27        2.24339   0.00049   0.00077   0.00247   0.00299   2.24638
   A28        1.84695   0.00021  -0.00014   0.00063   0.00087   1.84782
   A29        2.19235  -0.00071  -0.00056  -0.00324  -0.00395   2.18840
   A30        1.93270  -0.00116   0.00176  -0.00476  -0.00311   1.92959
   A31        2.26701   0.00173   0.00038   0.00692   0.00728   2.27429
   A32        2.08343  -0.00057  -0.00217  -0.00214  -0.00423   2.07920
   A33        1.88577  -0.00102  -0.00902  -0.01061  -0.01968   1.86609
   A34        1.93828   0.00033  -0.00327   0.00837   0.00558   1.94386
   A35        1.90467   0.00061  -0.00470   0.00047  -0.00466   1.90001
   A36        2.77479  -0.00110  -0.00841  -0.00221  -0.01136   2.76343
   A37        1.91832   0.00013   0.01231  -0.00026   0.01205   1.93037
   A38        1.90351  -0.00023   0.00322  -0.00299   0.00003   1.90353
   A39        0.90901  -0.00010   0.00030   0.00148   0.00169   0.91070
   A40        1.91278   0.00017   0.00151   0.00464   0.00596   1.91874
   A41        1.30880   0.00020   0.01038   0.01042   0.02103   1.32983
   A42        1.50813  -0.00004   0.00854  -0.01373  -0.00542   1.50271
   A43        1.87593  -0.00039  -0.00307  -0.00455  -0.00761   1.86832
   A44        1.75967  -0.00032   0.00722   0.00571   0.01289   1.77256
   A45        1.92424   0.00035   0.00035   0.00217   0.00241   1.92664
   A46        1.90976   0.00068  -0.00049   0.00773   0.00722   1.91698
   A47        0.83138   0.00004  -0.00054  -0.00450  -0.00504   0.82634
   A48        1.92172  -0.00006   0.00731   0.00074   0.00803   1.92975
   A49        1.92491  -0.00043   0.00181  -0.00273  -0.00069   1.92423
   A50        1.20130   0.00000   0.00320   0.00051   0.00393   1.20523
   A51        2.57817  -0.00047  -0.00577  -0.01418  -0.01996   2.55822
   A52        1.90715  -0.00014  -0.00582  -0.00327  -0.00914   1.89800
   A53        1.98099   0.00032  -0.00055  -0.00023  -0.00041   1.98058
   A54        2.10265   0.00012   0.00524   0.00168   0.00672   2.10937
   A55        2.19908  -0.00043  -0.00478  -0.00121  -0.00619   2.19289
   A56        2.06673  -0.00296   0.00845  -0.01380  -0.00542   2.06131
   A57        2.23855   0.00130  -0.01103   0.00675  -0.00435   2.23420
   A58        1.97790   0.00166   0.00257   0.00711   0.00971   1.98760
   A59        2.16583   0.00149   0.00083   0.00595   0.00680   2.17263
   A60        2.06837  -0.00177   0.00324  -0.00673  -0.00350   2.06487
   A61        2.04822   0.00028  -0.00416   0.00088  -0.00328   2.04493
   A62        1.03120   0.00011  -0.00764  -0.00571  -0.01340   1.01780
   A63        1.13859   0.00030  -0.00046   0.00416   0.00365   1.14224
    D1       -2.74313   0.00030   0.02515   0.03712   0.06221  -2.68092
    D2        1.46749   0.00060   0.01729   0.03966   0.05697   1.52446
    D3       -0.66308   0.00077   0.02192   0.04344   0.06540  -0.59768
    D4        1.57144  -0.00066  -0.05011  -0.10387  -0.15402   1.41741
    D5       -0.57702  -0.00090  -0.05121  -0.10498  -0.15607  -0.73309
    D6       -2.67195  -0.00059  -0.04521  -0.10480  -0.15010  -2.82205
    D7       -2.73404   0.00017   0.00301   0.02917   0.03200  -2.70203
    D8       -0.62893  -0.00013   0.01041   0.02714   0.03756  -0.59137
    D9        1.48158   0.00069   0.00707   0.03854   0.04547   1.52705
   D10       -2.42990  -0.00051  -0.00329  -0.02465  -0.02763  -2.45753
   D11       -3.12489  -0.00009  -0.00558  -0.00323  -0.00863  -3.13352
   D12       -2.27368  -0.00012  -0.00417  -0.00641  -0.01075  -2.28442
   D13       -1.03007  -0.00020   0.00162  -0.00384  -0.00216  -1.03223
   D14        1.06789   0.00027  -0.00567  -0.00164  -0.00738   1.06051
   D15       -1.92832  -0.00011   0.01378  -0.00981   0.00377  -1.92455
   D16        0.24932  -0.00024   0.00938  -0.00941  -0.00022   0.24910
   D17        2.35634   0.00020   0.00841  -0.00296   0.00522   2.36156
   D18        0.82479   0.00090   0.05602   0.03474   0.09097   0.91576
   D19        3.00243   0.00077   0.05163   0.03513   0.08698   3.08941
   D20       -1.17373   0.00121   0.05066   0.04158   0.09242  -1.08131
   D21       -0.29194   0.00076   0.03236   0.03442   0.06633  -0.22561
   D22        2.88228   0.00095   0.03030   0.03937   0.06919   2.95147
   D23       -3.10899  -0.00020  -0.00434  -0.00433  -0.00857  -3.11756
   D24        0.06523  -0.00002  -0.00639   0.00062  -0.00571   0.05952
   D25       -2.88916  -0.00061  -0.03119  -0.03437  -0.06593  -2.95509
   D26        0.28345  -0.00084  -0.02785  -0.04236  -0.07042   0.21303
   D27       -0.06895   0.00002   0.00390   0.00185   0.00569  -0.06326
   D28        3.10367  -0.00021   0.00724  -0.00614   0.00119   3.10486
   D29        0.00403   0.00005  -0.00477   0.00380  -0.00095   0.00308
   D30       -3.12728   0.00001   0.00449   0.00060   0.00510  -3.12218
   D31        0.04045  -0.00009   0.00052  -0.00362  -0.00305   0.03740
   D32       -3.13419   0.00017  -0.00286   0.00495   0.00197  -3.13221
   D33       -3.06676  -0.00007   0.00272  -0.00284  -0.00014  -3.06690
   D34        0.03621  -0.00027   0.00517  -0.00860  -0.00339   0.03282
   D35       -0.04440   0.00007  -0.00591   0.00086  -0.00509  -0.04949
   D36        3.05395   0.00019  -0.00858   0.00383  -0.00477   3.04918
   D37        3.11437   0.00007  -0.00459   0.00442  -0.00015   3.11422
   D38       -0.02349  -0.00018  -0.00195  -0.01350  -0.01543  -0.03891
   D39        0.03933   0.00024   0.01021   0.02062   0.03093   0.07026
   D40       -3.09853  -0.00002   0.01285   0.00269   0.01565  -3.08288
   D41        0.04174   0.00010   0.00475   0.01055   0.01524   0.05698
   D42       -3.05707   0.00003   0.00724   0.00779   0.01493  -3.04214
   D43        3.11490  -0.00008  -0.01022  -0.00621  -0.01631   3.09858
   D44        0.01608  -0.00014  -0.00774  -0.00898  -0.01662  -0.00054
   D45        0.26181  -0.00019  -0.00473  -0.01239  -0.01756   0.24425
   D46       -2.92010  -0.00005  -0.00712  -0.00947  -0.01701  -2.93710
   D47        2.73693  -0.00085  -0.03339  -0.05525  -0.08822   2.64872
   D48       -0.44497  -0.00071  -0.03578  -0.05233  -0.08766  -0.53264
   D49        1.39067   0.00003  -0.01159   0.02316   0.01191   1.40258
   D50       -0.72686   0.00018  -0.00950   0.01969   0.01023  -0.71664
   D51       -2.82420   0.00004  -0.02059   0.01601  -0.00461  -2.82881
   D52       -1.61436   0.00014  -0.01127   0.00022  -0.01127  -1.62562
   D53       -2.84690  -0.00019  -0.00597   0.01976   0.01419  -2.83271
   D54        1.31875  -0.00004  -0.00389   0.01629   0.01250   1.33125
   D55       -0.77858  -0.00017  -0.01498   0.01261  -0.00234  -0.78092
   D56        0.43125  -0.00008  -0.00566  -0.00318  -0.00899   0.42226
   D57       -0.70200  -0.00029  -0.00946   0.01509   0.00598  -0.69602
   D58       -2.81953  -0.00014  -0.00737   0.01161   0.00429  -2.81524
   D59        1.36632  -0.00028  -0.01846   0.00794  -0.01055   1.35578
   D60        2.57616  -0.00018  -0.00914  -0.00785  -0.01720   2.55896
   D61        3.08129  -0.00011   0.02209   0.00643   0.02847   3.10976
   D62        1.53133  -0.00003   0.00936  -0.00420   0.00513   1.53645
   D63        0.98488  -0.00026   0.01930   0.00613   0.02558   1.01046
   D64       -1.12116   0.00023   0.02069   0.01148   0.03224  -1.08893
   D65        1.05200   0.00024   0.01692   0.00896   0.02589   1.07788
   D66       -0.49796   0.00032   0.00419  -0.00168   0.00254  -0.49543
   D67       -1.04441   0.00008   0.01413   0.00865   0.02299  -1.02142
   D68        3.13273   0.00058   0.01552   0.01401   0.02965  -3.12081
   D69       -1.07654  -0.00003   0.01944   0.00912   0.02853  -1.04801
   D70       -2.62650   0.00005   0.00671  -0.00152   0.00518  -2.62132
   D71        3.11023  -0.00019   0.01665   0.00881   0.02563   3.13587
   D72        1.00419   0.00031   0.01803   0.01417   0.03229   1.03648
   D73       -0.04541  -0.00004   0.00723  -0.00276   0.00440  -0.04101
   D74        3.08713   0.00001  -0.00093   0.00013  -0.00081   3.08632
   D75        3.12758   0.00011   0.00522   0.00186   0.00697   3.13455
   D76       -0.02306   0.00016  -0.00294   0.00475   0.00176  -0.02130
   D77        0.00764  -0.00016  -0.00583  -0.01023  -0.01598  -0.00834
   D78       -3.13814   0.00012  -0.00880   0.00980   0.00113  -3.13701
   D79       -3.12292  -0.00020   0.00412  -0.01366  -0.00951  -3.13243
   D80        0.01448   0.00008   0.00115   0.00636   0.00760   0.02209
   D81       -2.67929   0.00101   0.00817   0.00457   0.01242  -2.66687
   D82       -0.59353   0.00003   0.00289  -0.00350  -0.00075  -0.59427
   D83        1.49817  -0.00007   0.01517  -0.00445   0.01067   1.50885
   D84        0.09241  -0.00005   0.00191   0.00813   0.01004   0.10245
   D85       -0.99801   0.00068   0.01811   0.07039   0.08805  -0.90995
   D86       -0.62875   0.00000   0.01144   0.00492   0.01634  -0.61241
   D87       -2.91485  -0.00007   0.00474   0.02004   0.02478  -2.89007
   D88        1.42421  -0.00023   0.00783   0.01268   0.02051   1.44472
   D89       -1.02449   0.00043   0.00373   0.02238   0.02636  -0.99813
   D90        0.78829   0.00019  -0.00686   0.01126   0.00456   0.79284
   D91       -2.90403  -0.00006   0.00566   0.02198   0.02783  -2.87620
   D92        1.75870   0.00006   0.00996   0.02299   0.03267   1.79138
   D93       -1.55221   0.00042  -0.00736   0.00181  -0.00568  -1.55789
   D94        0.51474   0.00012  -0.00643  -0.00199  -0.00859   0.50615
   D95        0.09037  -0.00007   0.00176   0.00763   0.00930   0.09967
   D96        2.63143  -0.00054  -0.00326  -0.00700  -0.01027   2.62116
         Item               Value     Threshold  Converged?
 Maximum Force            0.004607     0.000450     NO 
 RMS     Force            0.001037     0.000300     NO 
 Maximum Displacement     0.416674     0.001800     NO 
 RMS     Displacement     0.087254     0.001200     NO 
 Predicted change in Energy=-9.541034D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.386828    1.434005    0.102260
      2          8           0        2.539338   -0.106834    2.599356
      3          8           0        4.243045   -1.569343   -0.693029
      4          8           0       -3.816420   -0.824893    1.584845
      5          7           0        0.002863    1.337808   -0.065665
      6          7           0       -1.537427    1.309504    1.659405
      7          7           0       -0.838723   -0.656808   -1.348336
      8          7           0       -2.846756   -1.613651   -0.322872
      9          7           0       -1.993079   -2.430148   -2.422267
     10          6           0        2.826228    0.078568    0.255005
     11          6           0        1.249922    1.603061   -0.730111
     12          6           0       -0.854763    0.248338   -0.300001
     13          6           0       -1.819283    0.272074    0.763272
     14          6           0        3.543430    0.000959    1.603245
     15          6           0        3.789928   -0.240276   -0.889333
     16          6           0       -0.439976    1.904062    1.160381
     17          6           0       -2.897861   -0.702170    0.761981
     18          6           0       -1.862106   -1.543730   -1.334456
     19          1           0        1.953682   -0.631183    0.249444
     20          1           0        1.316776    0.953954   -1.649211
     21          1           0        1.278649    2.702690   -0.999467
     22          1           0        4.182344    0.909010    1.763322
     23          1           0        4.180721   -0.925503    1.627566
     24          1           0        4.655941    0.472408   -0.885265
     25          1           0        3.260497   -0.159863   -1.877679
     26          1           0        0.080328    2.760354    1.604467
     27          1           0       -3.591300   -2.271315   -0.401770
     28          1           0        2.917142    0.238010    3.416053
     29          1           0        4.854671   -1.757300   -1.414637
     30          1           0       -1.198782   -2.487706   -3.021456
     31          1           0       -2.423756   -3.305783   -2.228046
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.938185   0.000000
     3  O    3.619133   3.985140   0.000000
     4  O    6.766163   6.476149   8.408203   0.000000
     5  N    2.391807   3.952598   5.179214   4.689177   0.000000
     6  N    4.223740   4.416960   6.872813   3.123303   2.312825
     7  N    4.108516   5.224752   5.204470   4.183118   2.516347
     8  N    6.071190   6.310303   7.099596   2.280738   4.110668
     9  N    6.363058   7.152433   6.528437   4.685975   4.871843
    10  C    1.433044   2.369106   2.371023   6.834433   3.108038
    11  C    1.419147   3.958748   4.361687   6.076332   1.437708
    12  C    3.474988   4.477985   5.426424   3.670950   1.406194
    13  C    4.413434   4.744719   6.501035   2.422163   2.267850
    14  C    2.375774   1.418470   2.868480   7.406062   4.136187
    15  C    2.398992   3.708467   1.417840   8.019966   4.184571
    16  C    3.054733   3.871779   6.118035   4.362080   1.421245
    17  C    5.738154   5.770052   7.339044   1.239321   3.641525
    18  C    5.383726   6.075546   6.138807   3.585859   3.659399
    19  H    2.115250   2.477906   2.647561   5.925782   2.789608
    20  H    2.107869   4.546455   3.980498   6.322429   2.093162
    21  H    2.012815   4.736485   5.208820   6.714330   2.088664
    22  H    2.501724   2.104842   3.489926   8.186482   4.582261
    23  H    3.333450   2.075749   2.409061   7.997888   5.044215
    24  H    2.654948   4.118023   2.091934   8.919940   4.803311
    25  H    2.687725   4.535054   2.086967   7.906584   4.017286
    26  H    3.055449   3.906060   6.430628   5.295189   2.195217
    27  H    7.051345   7.160759   7.871122   2.467681   5.104581
    28  H    3.562705   0.963664   4.680716   7.058607   4.671717
    29  H    4.309948   4.919039   0.964434   9.222477   5.910961
    30  H    6.163929   7.157906   5.989861   5.552925   4.981486
    31  H    7.144063   7.626886   7.058168   4.757358   5.668095
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.660747   0.000000
     8  N    3.766775   2.449352   0.000000
     9  N    5.554517   2.372890   2.408920   0.000000
    10  C    4.746475   4.067350   5.948133   6.056993   0.000000
    11  C    3.683107   3.138733   5.224544   5.444927   2.404012
    12  C    2.330531   1.385117   2.726822   3.601952   3.726466
    13  C    1.399556   2.506633   2.406526   4.180894   4.677238
    14  C    5.246957   5.324260   6.866685   7.264156   1.529102
    15  C    6.105620   4.669967   6.800927   6.370918   1.529669
    16  C    1.344218   3.607036   4.512974   5.833770   3.849704
    17  C    2.589012   2.948820   1.417855   3.734163   5.799290
    18  C    4.148441   1.354303   1.413410   1.409335   5.209482
    19  H    4.235812   3.217310   4.933254   5.094237   1.124772
    20  H    4.384042   2.707629   5.068212   4.796343   2.582786
    21  H    4.115926   3.986376   6.008955   6.250967   3.294650
    22  H    5.734716   6.111081   7.753984   8.173432   2.191736
    23  H    6.139503   5.841490   7.325516   7.535312   2.174106
    24  H    6.747880   5.628578   7.807586   7.415975   2.191615
    25  H    6.139224   4.163023   6.467570   5.748985   2.189469
    26  H    2.173733   4.608762   5.604852   6.888753   4.068536
    27  H    4.614011   3.328559   0.996541   2.581075   6.865710
    28  H    4.906842   6.132423   7.115527   8.081790   3.166373
    29  H    7.727479   5.799156   7.779753   6.954116   3.205105
    30  H    6.036881   2.506225   3.280572   0.996619   5.789789
    31  H    6.099076   3.209874   2.583008   0.994957   6.721733
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.539680   0.000000
    13  C    3.663570   1.435762   0.000000
    14  C    3.643002   4.798713   5.434864   0.000000
    15  C    3.142431   4.707357   5.869996   2.516326   0.000000
    16  C    2.553491   2.246372   2.173377   4.436830   5.166391
    17  C    4.974388   2.491087   1.453438   6.533937   6.904107
    18  C    4.466794   2.301378   2.774787   6.343183   5.817440
    19  H    2.539026   2.993796   3.913459   2.181668   2.195773
    20  H    1.127188   2.652140   4.014960   4.055201   2.849576
    21  H    1.132502   3.326341   4.314200   4.382088   3.870361
    22  H    3.911267   5.483269   6.117623   1.121781   2.917435
    23  H    4.532313   5.518109   6.179098   1.124750   2.637619
    24  H    3.592133   5.546225   6.684784   2.766338   1.121568
    25  H    2.909849   4.426179   5.741546   3.496104   1.124096
    26  H    2.856139   3.288103   3.241553   4.428017   5.383674
    27  H    6.209351   3.721242   3.311525   7.751625   7.671073
    28  H    4.672651   5.294945   5.428824   1.932539   4.418921
    29  H    4.975421   6.153262   7.307757   3.730742   1.926391
    30  H    5.289687   3.874351   4.724995   7.076007   5.872317
    31  H    6.311614   4.337149   4.702598   7.824361   7.056865
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.604492   0.000000
    18  C    4.487085   2.485168   0.000000
    19  H    3.603730   4.879057   4.231043   0.000000
    20  H    3.447127   5.130278   4.054971   2.554056   0.000000
    21  H    2.873399   5.669127   5.292319   3.623556   1.865930
    22  H    4.766498   7.329930   7.221325   3.103378   4.456330
    23  H    5.438340   7.134804   6.758072   2.635440   4.740444
    24  H    5.674740   7.820037   6.837509   3.131722   3.459122
    25  H    5.213740   6.722147   5.333970   2.540582   2.251852
    26  H    1.095976   4.644186   5.561965   4.104639   3.921518
    27  H    5.459389   2.073015   2.095089   5.819016   6.003972
    28  H    4.374246   6.460827   6.970161   3.422158   5.360098
    29  H    6.933222   8.121127   6.720649   3.528887   4.463476
    30  H    6.111560   4.515462   2.043785   4.907494   4.478405
    31  H    6.523749   3.992973   2.053968   5.696789   5.698420
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.391097   0.000000
    23  H    5.337332   1.839530   0.000000
    24  H    4.048864   2.725790   2.914500   0.000000
    25  H    3.590707   3.905020   3.704019   1.825354   0.000000
    26  H    2.867014   4.503247   5.513556   5.689437   5.546753
    27  H    6.986728   8.673617   8.144552   8.705101   7.320086
    28  H    5.315649   2.186892   2.479734   4.645396   5.319755
    29  H    5.731649   4.202459   3.225073   2.300288   2.303824
    30  H    6.096417   7.961676   7.279624   6.899519   5.158705
    31  H    7.163724   8.794092   8.009406   8.136332   6.506174
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.543969   0.000000
    28  H    4.206136   7.951874   0.000000
    29  H    7.233155   8.522003   5.574123   0.000000
    30  H    7.111780   3.554395   8.112452   6.305525   0.000000
    31  H    7.599776   2.401785   8.540463   7.485648   1.673114
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.336937   -0.658597    1.025721
      2          8           0        2.410343   -1.557541   -1.770605
      3          8           0        3.647164    2.124791   -0.880633
      4          8           0       -4.032199   -1.287202   -1.169712
      5          7           0       -0.038760   -0.828254    1.244866
      6          7           0       -1.448812   -2.352114    0.225670
      7          7           0       -1.262422    1.281830    0.626644
      8          7           0       -3.323681    0.806707   -0.608183
      9          7           0       -2.746309    3.046352    0.065263
     10          6           0        2.569023    0.149064   -0.135069
     11          6           0        1.188347   -0.304052    1.780054
     12          6           0       -1.068950   -0.089676    0.636102
     13          6           0       -1.946568   -1.057264    0.040307
     14          6           0        3.351820   -0.718256   -1.121546
     15          6           0        3.394611    1.364845    0.289396
     16          6           0       -0.307118   -2.184420    0.915116
     17          6           0       -3.161400   -0.601815   -0.614851
     18          6           0       -2.408270    1.678790    0.023658
     19          1           0        1.598158    0.471339   -0.602693
     20          1           0        1.093243    0.814902    1.877272
     21          1           0        1.370247   -0.790945    2.786238
     22          1           0        4.133352   -1.318479   -0.585511
     23          1           0        3.837351   -0.054762   -1.889074
     24          1           0        4.359397    1.040866    0.760714
     25          1           0        2.820809    1.985210    1.030672
     26          1           0        0.367979   -2.985447    1.237240
     27          1           0       -4.165059    1.170959   -0.998692
     28          1           0        2.889686   -2.339386   -2.066572
     29          1           0        4.173681    2.883748   -0.603332
     30          1           0       -2.011457    3.657241    0.348203
     31          1           0       -3.294429    3.388206   -0.691467
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6139998      0.2604878      0.2200691
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       795.6019000973 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.137738665968     A.U. after   17 cycles
             Convg  =    0.4497D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.001535931   -0.001197054   -0.000247908
      2        8           0.001032686    0.000075058    0.000036317
      3        8           0.000309483    0.000070321   -0.000573217
      4        8          -0.000372298   -0.000763138   -0.001269065
      5        7          -0.000010512   -0.004334459    0.002593353
      6        7           0.001691117   -0.000018925   -0.001655847
      7        7           0.000781107    0.001715047    0.001711349
      8        7           0.001369801   -0.001350480   -0.004281667
      9        7          -0.000208649   -0.001389454   -0.001787777
     10        6          -0.002127234    0.001638883    0.000557041
     11        6          -0.002658406    0.002357797   -0.002659014
     12        6           0.001492333    0.000115099   -0.002878349
     13        6          -0.003983294   -0.001456151    0.000846803
     14        6          -0.000205999   -0.000042328    0.002908211
     15        6           0.001524287   -0.002268258   -0.002492799
     16        6          -0.002700872    0.001547736    0.000070998
     17        6           0.003419860    0.004600927    0.004235367
     18        6          -0.002363405   -0.000232431    0.003136932
     19        1           0.000891527    0.000048437   -0.000064732
     20        1           0.000519430    0.000554388   -0.000007725
     21        1           0.000831113   -0.000510967    0.000789846
     22        1          -0.000919890   -0.000293524   -0.000571545
     23        1          -0.000069854    0.000378702   -0.000719158
     24        1           0.000281624    0.000413993    0.000649064
     25        1          -0.000299935    0.000490719    0.000803840
     26        1           0.000441235   -0.000487062    0.000116568
     27        1          -0.000367074    0.000118874    0.000497473
     28        1          -0.000157852   -0.000043207   -0.000014650
     29        1          -0.000021308   -0.000264417    0.000037272
     30        1           0.000135161    0.000539887   -0.000237867
     31        1           0.000209888   -0.000014016    0.000470885
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004600927 RMS     0.001590280

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003391901 RMS     0.000636662
 Search for a local minimum.
 Step number  10 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    9   10
 DE= -1.11D-03 DEPred=-9.54D-04 R= 1.16D+00
 SS=  1.41D+00  RLast= 4.21D-01 DXNew= 5.0454D+00 1.2636D+00
 Trust test= 1.16D+00 RLast= 4.21D-01 DXMaxT set to 3.00D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00193   0.00444   0.00954   0.01100   0.01365
     Eigenvalues ---    0.01379   0.01383   0.01531   0.01585   0.01629
     Eigenvalues ---    0.01674   0.01990   0.02015   0.02037   0.02097
     Eigenvalues ---    0.02155   0.02236   0.02336   0.02391   0.02427
     Eigenvalues ---    0.03246   0.03522   0.03739   0.04472   0.04880
     Eigenvalues ---    0.05447   0.05640   0.06239   0.06276   0.06987
     Eigenvalues ---    0.07728   0.08493   0.08993   0.11298   0.11908
     Eigenvalues ---    0.11933   0.12496   0.14292   0.14900   0.15678
     Eigenvalues ---    0.15945   0.16014   0.16032   0.16121   0.16412
     Eigenvalues ---    0.21212   0.22510   0.23644   0.23815   0.23996
     Eigenvalues ---    0.24090   0.24975   0.24997   0.25132   0.25951
     Eigenvalues ---    0.26314   0.29292   0.30292   0.31259   0.33965
     Eigenvalues ---    0.34224   0.34327   0.34421   0.35319   0.35852
     Eigenvalues ---    0.38851   0.39651   0.40399   0.41897   0.42282
     Eigenvalues ---    0.42481   0.43818   0.44492   0.45148   0.45300
     Eigenvalues ---    0.47656   0.48578   0.49901   0.52430   0.52838
     Eigenvalues ---    0.52916   0.53218   0.57634   0.59192   0.62327
     Eigenvalues ---    0.86420   0.977751000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-9.46967348D-04 EMin= 1.93429525D-03
 Quartic linear search produced a step of  0.29021.
 Iteration  1 RMS(Cart)=  0.14246957 RMS(Int)=  0.00498502
 Iteration  2 RMS(Cart)=  0.00835311 RMS(Int)=  0.00032997
 Iteration  3 RMS(Cart)=  0.00003317 RMS(Int)=  0.00032965
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00032965
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70806  -0.00006  -0.00013  -0.00347  -0.00360   2.70446
    R2        2.68180   0.00172   0.00087   0.00515   0.00601   2.68781
    R3        2.68052  -0.00061   0.00037   0.00038   0.00075   2.68127
    R4        1.82106  -0.00009  -0.00086  -0.00104  -0.00190   1.81916
    R5        2.67933   0.00020  -0.00112  -0.00025  -0.00137   2.67796
    R6        1.82252   0.00001  -0.00074  -0.00076  -0.00150   1.82102
    R7        2.34198  -0.00049   0.00163   0.00089   0.00252   2.34449
    R8        2.71687   0.00139  -0.00396  -0.00118  -0.00514   2.71173
    R9        2.65732  -0.00117  -0.00209  -0.00469  -0.00641   2.65091
   R10        2.68576   0.00030  -0.00123  -0.00156  -0.00242   2.68335
   R11        2.64478  -0.00088  -0.00076  -0.00266  -0.00389   2.64089
   R12        2.54020  -0.00175   0.00058  -0.00080  -0.00032   2.53988
   R13        2.61749  -0.00196   0.00085  -0.00216  -0.00127   2.61622
   R14        2.55926   0.00103  -0.00152   0.00010  -0.00142   2.55784
   R15        2.67936   0.00271  -0.00065   0.00307   0.00238   2.68174
   R16        2.67096  -0.00219  -0.00074  -0.00359  -0.00437   2.66658
   R17        1.88319   0.00016  -0.00134  -0.00124  -0.00258   1.88061
   R18        2.66326   0.00173   0.00359   0.00521   0.00880   2.67206
   R19        1.88334   0.00022   0.00019  -0.00037  -0.00017   1.88316
   R20        1.88020   0.00001  -0.00037  -0.00148  -0.00185   1.87835
   R21        2.88958   0.00101   0.00078   0.00532   0.00615   2.89573
   R22        2.89066   0.00156  -0.00193   0.00407   0.00214   2.89280
   R23        2.12551  -0.00072   0.00140   0.00011   0.00151   2.12702
   R24        2.13008  -0.00028   0.00237   0.00215   0.00452   2.13460
   R25        2.14012  -0.00066   0.00286   0.00035   0.00321   2.14333
   R26        2.71320   0.00140   0.00182   0.00641   0.00809   2.72129
   R27        2.74660  -0.00339  -0.00103  -0.00798  -0.00900   2.73760
   R28        2.11986  -0.00096  -0.00109  -0.00335  -0.00440   2.11546
   R29        2.12547  -0.00037   0.00104  -0.00003   0.00101   2.12648
   R30        5.22762   0.00054  -0.00119   0.01043   0.00923   5.23685
   R31        5.51315   0.00038   0.00992   0.00214   0.01203   5.52518
   R32        2.11946   0.00014  -0.00157   0.00003  -0.00154   2.11792
   R33        2.12423  -0.00053   0.00135   0.00070   0.00206   2.12629
   R34        2.07110  -0.00012   0.00033  -0.00007   0.00027   2.07136
    A1        2.00516   0.00229   0.00038   0.00249   0.00287   2.00802
    A2        1.86548   0.00025   0.00135   0.00098   0.00233   1.86780
    A3        1.85643   0.00046   0.00029   0.00219   0.00248   1.85891
    A4        2.20799   0.00050   0.00069   0.00962   0.00739   2.21538
    A5        2.20861  -0.00053   0.00465   0.00848   0.01030   2.21891
    A6        1.83631   0.00019   0.00064   0.00378   0.00325   1.83956
    A7        1.82821   0.00059   0.00026   0.00214   0.00225   1.83046
    A8        1.99484   0.00020   0.00024   0.00069   0.00103   1.99587
    A9        2.14233  -0.00003  -0.00278  -0.00225  -0.00510   2.13723
   A10        2.04643  -0.00055   0.00221  -0.00112   0.00105   2.04748
   A11        2.09032   0.00058  -0.00007   0.00347   0.00337   2.09369
   A12        2.01121  -0.00021  -0.00628   0.00074  -0.00583   2.00538
   A13        2.02984  -0.00047  -0.00658   0.00009  -0.00677   2.02306
   A14        1.99492   0.00045  -0.00174   0.01013   0.00801   2.00292
   A15        1.86064  -0.00003   0.00006   0.00060   0.00064   1.86128
   A16        1.88661   0.00005  -0.00005  -0.00211  -0.00213   1.88448
   A17        1.93741   0.00020   0.00136   0.00733   0.00868   1.94609
   A18        1.93214  -0.00020   0.00129   0.00300   0.00425   1.93639
   A19        1.91366   0.00010   0.00011  -0.00272  -0.00258   1.91108
   A20        1.93211  -0.00011  -0.00264  -0.00571  -0.00835   1.92376
   A21        1.98432   0.00033   0.00542   0.00128   0.00671   1.99103
   A22        1.94136  -0.00062  -0.00351  -0.01170  -0.01524   1.92611
   A23        1.80786  -0.00072  -0.00289  -0.00586  -0.00879   1.79907
   A24        1.89868   0.00077  -0.00059   0.01100   0.01042   1.90910
   A25        1.88711   0.00025   0.00017   0.00330   0.00347   1.89058
   A26        1.94304  -0.00006   0.00151   0.00158   0.00296   1.94600
   A27        2.24638   0.00030   0.00087   0.00289   0.00335   2.24974
   A28        1.84782  -0.00035   0.00025  -0.00151  -0.00066   1.84716
   A29        2.18840   0.00006  -0.00115  -0.00109  -0.00246   2.18594
   A30        1.92959  -0.00042  -0.00090  -0.00143  -0.00251   1.92709
   A31        2.27429   0.00025   0.00211   0.00291   0.00504   2.27933
   A32        2.07920   0.00018  -0.00123  -0.00142  -0.00250   2.07670
   A33        1.86609   0.00045  -0.00571  -0.00559  -0.01129   1.85480
   A34        1.94386   0.00007   0.00162   0.00144   0.00317   1.94703
   A35        1.90001  -0.00005  -0.00135   0.00009  -0.00142   1.89860
   A36        2.76343   0.00056  -0.00330  -0.01065  -0.01415   2.74927
   A37        1.93037  -0.00051   0.00350   0.00162   0.00510   1.93548
   A38        1.90353  -0.00019   0.00001  -0.00156  -0.00162   1.90191
   A39        0.91070   0.00009   0.00049  -0.00234  -0.00185   0.90885
   A40        1.91874   0.00022   0.00173   0.00367   0.00538   1.92413
   A41        1.32983  -0.00040   0.00610  -0.00454   0.00162   1.33146
   A42        1.50271  -0.00035  -0.00157   0.01172   0.01008   1.51279
   A43        1.86832   0.00061  -0.00221   0.00131  -0.00090   1.86742
   A44        1.77256   0.00042   0.00374   0.00216   0.00589   1.77845
   A45        1.92664  -0.00006   0.00070   0.00456   0.00523   1.93187
   A46        1.91698   0.00001   0.00209   0.00387   0.00596   1.92294
   A47        0.82634  -0.00019  -0.00146   0.00119  -0.00027   0.82607
   A48        1.92975  -0.00061   0.00233  -0.00147   0.00084   1.93059
   A49        1.92423  -0.00034  -0.00020  -0.00539  -0.00552   1.91871
   A50        1.20523  -0.00040   0.00114  -0.00116   0.00002   1.20525
   A51        2.55822  -0.00045  -0.00579  -0.00624  -0.01204   2.54618
   A52        1.89800   0.00039  -0.00265  -0.00277  -0.00547   1.89253
   A53        1.98058   0.00000  -0.00012  -0.00149  -0.00101   1.97957
   A54        2.10937  -0.00020   0.00195   0.00356   0.00511   2.11448
   A55        2.19289   0.00021  -0.00180  -0.00158  -0.00378   2.18912
   A56        2.06131  -0.00159  -0.00157  -0.00686  -0.00851   2.05280
   A57        2.23420   0.00165  -0.00126   0.00364   0.00230   2.23650
   A58        1.98760  -0.00006   0.00282   0.00349   0.00626   1.99386
   A59        2.17263  -0.00034   0.00197   0.00107   0.00305   2.17568
   A60        2.06487  -0.00041  -0.00102  -0.00266  -0.00367   2.06120
   A61        2.04493   0.00075  -0.00095   0.00163   0.00068   2.04561
   A62        1.01780   0.00061  -0.00389   0.00485   0.00093   1.01873
   A63        1.14224   0.00061   0.00106   0.00147   0.00253   1.14477
    D1       -2.68092   0.00013   0.01805   0.02984   0.04787  -2.63305
    D2        1.52446   0.00036   0.01653   0.02711   0.04365   1.56810
    D3       -0.59768   0.00035   0.01898   0.03101   0.05001  -0.54767
    D4        1.41741   0.00044  -0.04470   0.08894   0.04423   1.46164
    D5       -0.73309  -0.00034  -0.04529   0.08251   0.03732  -0.69577
    D6       -2.82205   0.00046  -0.04356   0.08991   0.04626  -2.77579
    D7       -2.70203   0.00007   0.00929  -0.02673  -0.01746  -2.71949
    D8       -0.59137  -0.00022   0.01090  -0.02746  -0.01657  -0.60794
    D9        1.52705   0.00008   0.01320  -0.02189  -0.00875   1.51830
   D10       -2.45753   0.00010  -0.00802  -0.00550  -0.01344  -2.47098
   D11       -3.13352   0.00008  -0.00251  -0.00696  -0.00941   3.14025
   D12       -2.28442  -0.00003  -0.00312  -0.00521  -0.00838  -2.29280
   D13       -1.03223  -0.00032  -0.00063  -0.00533  -0.00593  -1.03817
   D14        1.06051   0.00013  -0.00214  -0.00342  -0.00558   1.05493
   D15       -1.92455  -0.00015   0.00109   0.06689   0.06776  -1.85680
   D16        0.24910  -0.00013  -0.00006   0.06097   0.06068   0.30977
   D17        2.36156   0.00039   0.00152   0.07128   0.07259   2.43415
   D18        0.91576   0.00068   0.02640   0.17423   0.20085   1.11662
   D19        3.08941   0.00070   0.02524   0.16831   0.19377  -3.00000
   D20       -1.08131   0.00123   0.02682   0.17863   0.20569  -0.87562
   D21       -0.22561   0.00048   0.01925   0.07830   0.09726  -0.12835
   D22        2.95147   0.00033   0.02008   0.06960   0.08936   3.04083
   D23       -3.11756  -0.00009  -0.00249  -0.01112  -0.01352  -3.13108
   D24        0.05952  -0.00024  -0.00166  -0.01982  -0.02142   0.03810
   D25       -2.95509  -0.00050  -0.01913  -0.06947  -0.08873  -3.04382
   D26        0.21303  -0.00085  -0.02044  -0.08840  -0.10892   0.10412
   D27       -0.06326   0.00027   0.00165   0.02021   0.02180  -0.04146
   D28        3.10486  -0.00009   0.00035   0.00127   0.00161   3.10647
   D29        0.00308   0.00004  -0.00028  -0.00230  -0.00258   0.00050
   D30       -3.12218  -0.00012   0.00148  -0.00696  -0.00551  -3.12769
   D31        0.03740  -0.00021  -0.00089  -0.01125  -0.01203   0.02538
   D32       -3.13221   0.00016   0.00057   0.00884   0.00934  -3.12288
   D33       -3.06690  -0.00018  -0.00004  -0.01459  -0.01464  -3.08154
   D34        0.03282  -0.00001  -0.00098  -0.00431  -0.00527   0.02755
   D35       -0.04949  -0.00002  -0.00148   0.00300   0.00151  -0.04798
   D36        3.04918  -0.00003  -0.00138   0.00452   0.00315   3.05233
   D37        3.11422  -0.00015  -0.00004  -0.00971  -0.00966   3.10456
   D38       -0.03891   0.00019  -0.00448   0.01296   0.00850  -0.03041
   D39        0.07026  -0.00023   0.00898  -0.01115  -0.00210   0.06816
   D40       -3.08288   0.00011   0.00454   0.01152   0.01606  -3.06682
   D41        0.05698  -0.00012   0.00442  -0.00831  -0.00388   0.05310
   D42       -3.04214  -0.00008   0.00433  -0.00972  -0.00540  -3.04754
   D43        3.09858  -0.00009  -0.00473  -0.00709  -0.01178   3.08681
   D44       -0.00054  -0.00005  -0.00482  -0.00851  -0.01330  -0.01384
   D45        0.24425  -0.00026  -0.00510  -0.03497  -0.04018   0.20407
   D46       -2.93710  -0.00030  -0.00494  -0.03356  -0.03860  -2.97571
   D47        2.64872  -0.00036  -0.02560  -0.01698  -0.04248   2.60624
   D48       -0.53264  -0.00040  -0.02544  -0.01558  -0.04090  -0.57353
   D49        1.40258   0.00026   0.00346  -0.01226  -0.00875   1.39383
   D50       -0.71664   0.00018   0.00297  -0.01147  -0.00850  -0.72513
   D51       -2.82881   0.00035  -0.00134  -0.01604  -0.01736  -2.84617
   D52       -1.62562   0.00010  -0.00327   0.00069  -0.00263  -1.62825
   D53       -2.83271   0.00019   0.00412  -0.01285  -0.00866  -2.84137
   D54        1.33125   0.00011   0.00363  -0.01205  -0.00841   1.32284
   D55       -0.78092   0.00028  -0.00068  -0.01662  -0.01727  -0.79819
   D56        0.42226   0.00003  -0.00261   0.00010  -0.00254   0.41972
   D57       -0.69602  -0.00002   0.00173  -0.01988  -0.01808  -0.71410
   D58       -2.81524  -0.00009   0.00125  -0.01909  -0.01784  -2.83307
   D59        1.35578   0.00007  -0.00306  -0.02365  -0.02670   1.32907
   D60        2.55896  -0.00017  -0.00499  -0.00693  -0.01197   2.54699
   D61        3.10976  -0.00009   0.00826   0.00689   0.01514   3.12490
   D62        1.53645  -0.00006   0.00149   0.00472   0.00619   1.54264
   D63        1.01046  -0.00004   0.00742   0.00140   0.00885   1.01932
   D64       -1.08893   0.00009   0.00936   0.00931   0.01869  -1.07024
   D65        1.07788   0.00004   0.00751   0.00575   0.01327   1.09115
   D66       -0.49543   0.00007   0.00074   0.00358   0.00432  -0.49111
   D67       -1.02142   0.00008   0.00667   0.00026   0.00699  -1.01444
   D68       -3.12081   0.00022   0.00860   0.00817   0.01682  -3.10399
   D69       -1.04801   0.00012   0.00828   0.01104   0.01932  -1.02869
   D70       -2.62132   0.00015   0.00150   0.00887   0.01037  -2.61095
   D71        3.13587   0.00017   0.00744   0.00556   0.01304  -3.13428
   D72        1.03648   0.00030   0.00937   0.01346   0.02287   1.05935
   D73       -0.04101   0.00012   0.00128   0.01450   0.01570  -0.02531
   D74        3.08632   0.00027  -0.00023   0.01861   0.01833   3.10465
   D75        3.13455  -0.00003   0.00202   0.00607   0.00803  -3.14061
   D76       -0.02130   0.00011   0.00051   0.01018   0.01065  -0.01066
   D77       -0.00834   0.00031  -0.00464   0.01679   0.01224   0.00390
   D78       -3.13701  -0.00005   0.00033  -0.00851  -0.00814   3.13804
   D79       -3.13243   0.00013  -0.00276   0.01180   0.00910  -3.12333
   D80        0.02209  -0.00022   0.00221  -0.01350  -0.01128   0.01081
   D81       -2.66687  -0.00042   0.00361   0.00909   0.01263  -2.65425
   D82       -0.59427  -0.00013  -0.00022   0.00408   0.00385  -0.59042
   D83        1.50885  -0.00056   0.00310   0.00557   0.00867   1.51752
   D84        0.10245   0.00006   0.00291  -0.00442  -0.00151   0.10094
   D85       -0.90995  -0.00021   0.02555  -0.02704  -0.00157  -0.91152
   D86       -0.61241  -0.00024   0.00474   0.00013   0.00487  -0.60753
   D87       -2.89007   0.00017   0.00719  -0.01037  -0.00318  -2.89325
   D88        1.44472  -0.00023   0.00595  -0.01156  -0.00561   1.43911
   D89       -0.99813  -0.00006   0.00765  -0.00727   0.00044  -0.99769
   D90        0.79284   0.00038   0.00132  -0.00743  -0.00608   0.78677
   D91       -2.87620   0.00018   0.00808  -0.01134  -0.00321  -2.87941
   D92        1.79138  -0.00008   0.00948  -0.00647   0.00290   1.79427
   D93       -1.55789  -0.00034  -0.00165  -0.00473  -0.00641  -1.56430
   D94        0.50615   0.00000  -0.00249  -0.00117  -0.00371   0.50245
   D95        0.09967   0.00002   0.00270  -0.00430  -0.00162   0.09805
   D96        2.62116  -0.00056  -0.00298  -0.01054  -0.01349   2.60767
         Item               Value     Threshold  Converged?
 Maximum Force            0.003392     0.000450     NO 
 RMS     Force            0.000637     0.000300     NO 
 Maximum Displacement     0.639891     0.001800     NO 
 RMS     Displacement     0.146388     0.001200     NO 
 Predicted change in Energy=-6.292265D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.390941    1.401702    0.141743
      2          8           0        2.439294   -0.353091    2.480726
      3          8           0        4.298791   -1.500193   -0.865254
      4          8           0       -3.956760   -0.647240    1.480241
      5          7           0       -0.000419    1.366940   -0.024904
      6          7           0       -1.678052    1.490465    1.559477
      7          7           0       -0.766265   -0.709808   -1.218349
      8          7           0       -2.850056   -1.584175   -0.275543
      9          7           0       -1.844456   -2.563266   -2.236433
     10          6           0        2.838964    0.043241    0.186624
     11          6           0        1.250385    1.633006   -0.675969
     12          6           0       -0.851100    0.274047   -0.248030
     13          6           0       -1.897334    0.383283    0.735426
     14          6           0        3.497239   -0.156791    1.555847
     15          6           0        3.852868   -0.157294   -0.942600
     16          6           0       -0.541393    2.042119    1.101055
     17          6           0       -2.969954   -0.590433    0.730437
     18          6           0       -1.793215   -1.591517   -1.210542
     19          1           0        1.982148   -0.677741    0.072800
     20          1           0        1.316579    1.023003   -1.624372
     21          1           0        1.310560    2.744846   -0.891846
     22          1           0        4.124601    0.728761    1.830426
     23          1           0        4.129245   -1.087335    1.525471
     24          1           0        4.712992    0.552555   -0.831292
     25          1           0        3.361819    0.031901   -1.937142
     26          1           0       -0.050842    2.928027    1.520578
     27          1           0       -3.595361   -2.237844   -0.362799
     28          1           0        2.772633   -0.100606    3.347819
     29          1           0        4.935068   -1.618972   -1.579152
     30          1           0       -1.016542   -2.637116   -2.786132
     31          1           0       -2.260277   -3.432176   -1.991312
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.924462   0.000000
     3  O    3.615927   3.996143   0.000000
     4  O    6.803164   6.480509   8.624558   0.000000
     5  N    2.397412   3.897292   5.235442   4.687751   0.000000
     6  N    4.309820   4.604339   7.109572   3.125472   2.310838
     7  N    4.034386   4.907750   5.138500   4.179182   2.514699
     8  N    6.046291   6.090140   7.173621   2.277151   4.110028
     9  N    6.270189   6.744403   6.383552   4.684725   4.872150
    10  C    1.431138   2.362143   2.370597   6.952127   3.139908
    11  C    1.422330   3.914435   4.375563   6.079730   1.434987
    12  C    3.454614   4.320429   5.481813   3.671623   1.402803
    13  C    4.447351   4.732299   6.670954   2.420323   2.268031
    14  C    2.377496   1.418866   2.882525   7.470499   4.129666
    15  C    2.396559   3.708866   1.417113   8.191489   4.244205
    16  C    3.151031   4.065098   6.312031   4.363618   1.419966
    17  C    5.749292   5.690326   7.497237   1.240653   3.635930
    18  C    5.319322   5.750938   6.102467   3.579511   3.656818
    19  H    2.120365   2.472345   2.631199   6.103479   2.849708
    20  H    2.101625   4.472801   3.979494   6.343220   2.100256
    21  H    2.009867   4.716512   5.191396   6.699082   2.090187
    22  H    2.511987   2.105601   3.502181   8.205145   4.567857
    23  H    3.336422   2.075467   2.432029   8.098099   5.047896
    24  H    2.657023   4.118175   2.094395   9.052475   4.850746
    25  H    2.672213   4.529551   2.091452   8.105637   4.091898
    26  H    3.192673   4.229467   6.649860   5.295314   2.197282
    27  H    7.024006   6.932170   7.944447   2.461184   5.102180
    28  H    3.561116   0.962660   4.694464   7.005098   4.606384
    29  H    4.307961   4.930918   0.963642   9.453505   5.974143
    30  H    6.041145   6.700698   5.764992   5.550354   4.968838
    31  H    7.039185   7.180937   6.929787   4.762941   5.657317
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.659081   0.000000
     8  N    3.767533   2.448588   0.000000
     9  N    5.556020   2.373667   2.411419   0.000000
    10  C    4.937876   3.941917   5.935237   5.882134   0.000000
    11  C    3.686906   3.138444   5.227256   5.442589   2.407281
    12  C    2.330366   1.384444   2.729390   3.604281   3.722737
    13  C    1.397497   2.508265   2.408449   4.185318   4.780097
    14  C    5.431123   5.116587   6.758666   6.978983   1.532355
    15  C    6.290197   4.660226   6.885503   6.318402   1.530804
    16  C    1.344048   3.606009   4.513862   5.834926   4.032185
    17  C    2.585818   2.944191   1.419117   3.736460   5.868629
    18  C    4.145465   1.353550   1.411096   1.413992   5.107013
    19  H    4.506483   3.036753   4.928810   4.850841   1.125568
    20  H    4.395820   2.739659   5.096820   4.819553   2.560722
    21  H    4.063773   4.044062   6.035808   6.319659   3.285998
    22  H    5.858702   5.940125   7.643993   7.937659   2.196563
    23  H    6.353811   5.624687   7.225037   7.212170   2.176130
    24  H    6.887735   5.636101   7.878717   7.394788   2.192609
    25  H    6.305082   4.255335   6.630235   5.824926   2.187210
    26  H    2.171614   4.609489   5.605498   6.891043   4.295626
    27  H    4.612105   3.327257   0.995176   2.584970   6.848777
    28  H    5.053541   5.809029   6.851596   7.652847   3.165162
    29  H    7.953172   5.784631   7.893590   6.876456   3.205396
    30  H    6.029829   2.497018   3.282304   0.996526   5.557564
    31  H    6.097499   3.200130   2.589752   0.993980   6.544019
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.538924   0.000000
    13  C    3.669056   1.440043   0.000000
    14  C    3.637682   4.727330   5.483264   0.000000
    15  C    3.170045   4.774495   6.014384   2.523631   0.000000
    16  C    2.556492   2.245446   2.173476   4.620886   5.321980
    17  C    4.973220   2.488829   1.448676   6.534059   7.038293
    18  C    4.466185   2.300943   2.774430   6.140053   5.831556
    19  H    2.536865   3.006015   4.076177   2.183190   2.191231
    20  H    1.129581   2.674712   4.038208   4.032491   2.879353
    21  H    1.134201   3.345462   4.302973   4.380897   3.858539
    22  H    3.919285   5.411502   6.130423   1.119455   2.923800
    23  H    4.531493   5.459168   6.253522   1.125286   2.651931
    24  H    3.630586   5.601507   6.795562   2.771220   1.120754
    25  H    2.934664   4.545374   5.909719   3.500703   1.125183
    26  H    2.862706   3.288160   3.240635   4.701725   5.552063
    27  H    6.209896   3.722061   3.310544   7.636554   7.755061
    28  H    4.638267   5.118783   5.372833   1.933746   4.424683
    29  H    4.996798   6.231785   7.486521   3.746138   1.926877
    30  H    5.275006   3.865773   4.722284   6.736394   5.767086
    31  H    6.301662   4.331386   4.703674   7.513952   7.013928
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600777   0.000000
    18  C    4.484846   2.480783   0.000000
    19  H    3.850092   4.996341   4.090882   0.000000
    20  H    3.452334   5.150017   4.083845   2.493172   0.000000
    21  H    2.809841   5.663805   5.342193   3.618794   1.871196
    22  H    4.901877   7.299518   7.046398   3.107669   4.461748
    23  H    5.638127   7.160840   6.543356   2.624509   4.720819
    24  H    5.793215   7.922947   6.860875   3.128661   3.519363
    25  H    5.339165   6.898886   5.453238   2.539085   2.294148
    26  H    1.096117   4.639515   5.560679   4.385279   3.922966
    27  H    5.457808   2.073707   2.093833   5.807949   6.029250
    28  H    4.541145   6.329924   6.621816   3.418143   5.301441
    29  H    7.111872   8.299486   6.738428   3.512064   4.480573
    30  H    6.101740   4.513423   2.044256   4.583097   4.493285
    31  H    6.518067   3.998383   2.053236   5.463117   5.725135
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.403884   0.000000
    23  H    5.336105   1.841528   0.000000
    24  H    4.048006   2.731666   2.929903   0.000000
    25  H    3.558143   3.906664   3.719048   1.821992   0.000000
    26  H    2.776104   4.729387   5.796230   5.819646   5.655938
    27  H    7.012500   8.556214   8.034848   8.776933   7.485496
    28  H    5.311216   2.195028   2.476890   4.653663   5.319353
    29  H    5.714224   4.218285   3.251257   2.307409   2.308386
    30  H    6.161918   7.685902   6.889910   6.842730   5.197545
    31  H    7.219093   8.525594   7.661073   8.114814   6.603842
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541937   0.000000
    28  H    4.525864   7.673840   0.000000
    29  H    7.425821   8.638908   5.590760   0.000000
    30  H    7.102896   3.561218   7.643107   6.157522   0.000000
    31  H    7.593889   2.420937   8.058280   7.431728   1.676525
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.307186   -0.893471   -0.873514
      2          8           0       -2.192001   -1.257652    2.025896
      3          8           0       -3.834956    2.065907    0.534650
      4          8           0        4.211957   -0.990954    1.069244
      5          7           0        0.074062   -0.991237   -1.133671
      6          7           0        1.693373   -2.344837   -0.192623
      7          7           0        1.105606    1.242208   -0.612758
      8          7           0        3.259810    1.005217    0.526902
      9          7           0        2.417102    3.163603   -0.141046
     10          6           0       -2.590740    0.089661    0.127087
     11          6           0       -1.186455   -0.605250   -1.700503
     12          6           0        1.053289   -0.141175   -0.598542
     13          6           0        2.059401   -1.005108   -0.037222
     14          6           0       -3.247346   -0.651245    1.296719
     15          6           0       -3.550990    1.116598   -0.478456
     16          6           0        0.508291   -2.307611   -0.825600
     17          6           0        3.240416   -0.413436    0.557580
     18          6           0        2.230056    1.763885   -0.069102
     19          1           0       -1.651950    0.597877    0.483869
     20          1           0       -1.160669    0.494237   -1.958221
     21          1           0       -1.374573   -1.243204   -2.619219
     22          1           0       -3.981173   -1.411219    0.926426
     23          1           0       -3.763099    0.096943    1.960407
     24          1           0       -4.491686    0.618402   -0.829140
     25          1           0       -3.066485    1.622138   -1.359206
     26          1           0       -0.092633   -3.181945   -1.101106
     27          1           0        4.079353    1.458072    0.864021
     28          1           0       -2.570132   -2.005800    2.499189
     29          1           0       -4.438302    2.708959    0.145980
     30          1           0        1.614925    3.679836   -0.429281
     31          1           0        2.928697    3.572475    0.606678
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6193467      0.2596134      0.2194593
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       795.2836736855 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.138289378216     A.U. after   17 cycles
             Convg  =    0.5010D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000487525   -0.000387453   -0.000245616
      2        8           0.001101271   -0.000176941    0.000331062
      3        8          -0.000042983    0.000193489   -0.000114913
      4        8           0.001626050   -0.000727379   -0.001190272
      5        7          -0.000549537   -0.002814515    0.000828771
      6        7           0.001091498    0.000366278   -0.000191806
      7        7           0.001443729    0.002393865    0.001483357
      8        7           0.003177734    0.000128135   -0.002908833
      9        7          -0.000728679    0.002502498    0.000825249
     10        6          -0.000899348    0.000356870    0.001336429
     11        6           0.002414252    0.002465263   -0.003031211
     12        6          -0.000362246   -0.000880848   -0.000677696
     13        6           0.000660283   -0.000937857   -0.001674689
     14        6          -0.002862155   -0.002079025    0.000368643
     15        6           0.000402262   -0.000780386   -0.002389722
     16        6          -0.000797742    0.000956477    0.000990255
     17        6          -0.003614540    0.003022403    0.003860659
     18        6          -0.001683120   -0.003519361   -0.000761118
     19        1           0.000519271    0.001093585    0.000372506
     20        1          -0.001315633    0.001204585    0.001006756
     21        1          -0.000149545   -0.001524012    0.000578477
     22        1          -0.000466659    0.000471129   -0.000463706
     23        1           0.000146556    0.001113762   -0.000755283
     24        1           0.000913134    0.000085372    0.000978339
     25        1           0.000018823   -0.000385306    0.001168013
     26        1           0.000289437   -0.000354819   -0.000404700
     27        1          -0.001036748   -0.000737314    0.000441253
     28        1           0.000261705    0.000289563    0.000573398
     29        1           0.000380531   -0.000072688   -0.000499257
     30        1           0.000171423   -0.000436780   -0.000066873
     31        1           0.000378501   -0.000828592    0.000232526
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003860659 RMS     0.001372170

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002936101 RMS     0.000612674
 Search for a local minimum.
 Step number  11 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -5.51D-04 DEPred=-6.29D-04 R= 8.75D-01
 SS=  1.41D+00  RLast= 4.50D-01 DXNew= 5.0454D+00 1.3504D+00
 Trust test= 8.75D-01 RLast= 4.50D-01 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00268   0.00334   0.00921   0.01120   0.01366
     Eigenvalues ---    0.01379   0.01382   0.01533   0.01590   0.01630
     Eigenvalues ---    0.01767   0.01976   0.02011   0.02034   0.02153
     Eigenvalues ---    0.02216   0.02243   0.02336   0.02389   0.02435
     Eigenvalues ---    0.03283   0.03551   0.03788   0.04479   0.04855
     Eigenvalues ---    0.05516   0.05646   0.06212   0.06279   0.06992
     Eigenvalues ---    0.07604   0.08209   0.09014   0.11357   0.11919
     Eigenvalues ---    0.12305   0.12565   0.14492   0.14938   0.15456
     Eigenvalues ---    0.15976   0.16011   0.16033   0.16172   0.16414
     Eigenvalues ---    0.20746   0.23367   0.23747   0.24124   0.24265
     Eigenvalues ---    0.24658   0.25007   0.25019   0.25285   0.26129
     Eigenvalues ---    0.26371   0.29320   0.30097   0.31264   0.33986
     Eigenvalues ---    0.34246   0.34325   0.34441   0.35657   0.36116
     Eigenvalues ---    0.38174   0.39632   0.40189   0.41871   0.42289
     Eigenvalues ---    0.42484   0.43617   0.44474   0.45181   0.45325
     Eigenvalues ---    0.47403   0.48293   0.50294   0.52771   0.52815
     Eigenvalues ---    0.52928   0.53084   0.57637   0.59646   0.61757
     Eigenvalues ---    0.86505   0.977431000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10
 RFO step:  Lambda=-1.51396783D-04.
 DIIS coeffs:      1.03149     -0.03149
 Iteration  1 RMS(Cart)=  0.05627547 RMS(Int)=  0.00071796
 Iteration  2 RMS(Cart)=  0.00251130 RMS(Int)=  0.00009607
 Iteration  3 RMS(Cart)=  0.00000312 RMS(Int)=  0.00009604
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009604
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70446  -0.00024  -0.00011  -0.00097  -0.00108   2.70338
    R2        2.68781  -0.00039   0.00019  -0.00127  -0.00108   2.68673
    R3        2.68127  -0.00044   0.00002  -0.00047  -0.00044   2.68083
    R4        1.81916   0.00068  -0.00006   0.00036   0.00030   1.81946
    R5        2.67796  -0.00004  -0.00004   0.00009   0.00005   2.67800
    R6        1.82102   0.00063  -0.00005   0.00056   0.00052   1.82154
    R7        2.34449  -0.00198   0.00008  -0.00127  -0.00119   2.34331
    R8        2.71173   0.00065  -0.00016   0.00180   0.00164   2.71337
    R9        2.65091  -0.00039  -0.00020  -0.00273  -0.00285   2.64807
   R10        2.68335   0.00005  -0.00008  -0.00030  -0.00030   2.68305
   R11        2.64089   0.00060  -0.00012  -0.00038  -0.00061   2.64028
   R12        2.53988  -0.00102  -0.00001  -0.00153  -0.00157   2.53831
   R13        2.61622  -0.00142  -0.00004  -0.00272  -0.00276   2.61346
   R14        2.55784   0.00173  -0.00004   0.00178   0.00173   2.55957
   R15        2.68174   0.00244   0.00008   0.00592   0.00598   2.68773
   R16        2.66658  -0.00102  -0.00014  -0.00389  -0.00404   2.66254
   R17        1.88061   0.00122  -0.00008   0.00148   0.00140   1.88201
   R18        2.67206  -0.00156   0.00028   0.00473   0.00500   2.67706
   R19        1.88316   0.00021  -0.00001   0.00132   0.00132   1.88448
   R20        1.87835   0.00062  -0.00006   0.00172   0.00166   1.88001
   R21        2.89573  -0.00009   0.00019   0.00180   0.00197   2.89770
   R22        2.89280   0.00119   0.00007   0.00626   0.00640   2.89920
   R23        2.12702  -0.00113   0.00005  -0.00228  -0.00224   2.12478
   R24        2.13460  -0.00157   0.00014  -0.00281  -0.00267   2.13193
   R25        2.14333  -0.00161   0.00010  -0.00245  -0.00235   2.14098
   R26        2.72129  -0.00035   0.00025   0.00237   0.00261   2.72390
   R27        2.73760  -0.00008  -0.00028  -0.00393  -0.00420   2.73340
   R28        2.11546  -0.00003  -0.00014  -0.00105  -0.00115   2.11432
   R29        2.12648  -0.00082   0.00003  -0.00149  -0.00145   2.12503
   R30        5.23685   0.00028   0.00029   0.00215   0.00241   5.23926
   R31        5.52518   0.00001   0.00038   0.01987   0.02019   5.54537
   R32        2.11792   0.00025  -0.00005   0.00210   0.00217   2.12009
   R33        2.12629  -0.00111   0.00006  -0.00179  -0.00173   2.12456
   R34        2.07136  -0.00031   0.00001  -0.00044  -0.00043   2.07093
    A1        2.00802  -0.00003   0.00009   0.00290   0.00299   2.01102
    A2        1.86780  -0.00012   0.00007   0.00083   0.00090   1.86870
    A3        1.85891  -0.00003   0.00008   0.00141   0.00149   1.86039
    A4        2.21538   0.00059   0.00023   0.00485   0.00446   2.21984
    A5        2.21891  -0.00115   0.00032  -0.00090  -0.00123   2.21768
    A6        1.83956   0.00056   0.00010   0.00262   0.00248   1.84204
    A7        1.83046   0.00025   0.00007   0.00160   0.00165   1.83211
    A8        1.99587   0.00008   0.00003   0.00096   0.00103   1.99690
    A9        2.13723   0.00087  -0.00016   0.00233   0.00216   2.13939
   A10        2.04748  -0.00091   0.00003  -0.00487  -0.00484   2.04264
   A11        2.09369   0.00006   0.00011   0.00246   0.00256   2.09625
   A12        2.00538   0.00020  -0.00018  -0.00873  -0.00920   1.99618
   A13        2.02306  -0.00009  -0.00021  -0.01172  -0.01222   2.01085
   A14        2.00292  -0.00044   0.00025  -0.01070  -0.01084   1.99208
   A15        1.86128   0.00026   0.00002   0.00185   0.00189   1.86317
   A16        1.88448  -0.00008  -0.00007  -0.00346  -0.00357   1.88091
   A17        1.94609  -0.00012   0.00027   0.00174   0.00201   1.94810
   A18        1.93639  -0.00002   0.00013   0.00157   0.00169   1.93808
   A19        1.91108  -0.00017  -0.00008  -0.00212  -0.00221   1.90887
   A20        1.92376   0.00013  -0.00026   0.00049   0.00028   1.92404
   A21        1.99103  -0.00294   0.00021  -0.00364  -0.00343   1.98760
   A22        1.92611   0.00197  -0.00048   0.00119   0.00070   1.92681
   A23        1.79907   0.00081  -0.00028  -0.00479  -0.00506   1.79401
   A24        1.90910  -0.00049   0.00033  -0.00111  -0.00078   1.90832
   A25        1.89058   0.00079   0.00011   0.00532   0.00542   1.89600
   A26        1.94600  -0.00009   0.00009   0.00318   0.00327   1.94927
   A27        2.24974  -0.00031   0.00011   0.00099   0.00098   2.25072
   A28        1.84716  -0.00035  -0.00002  -0.00124  -0.00114   1.84602
   A29        2.18594   0.00066  -0.00008   0.00052   0.00039   2.18633
   A30        1.92709  -0.00008  -0.00008  -0.00090  -0.00101   1.92607
   A31        2.27933  -0.00041   0.00016   0.00055   0.00069   2.28002
   A32        2.07670   0.00050  -0.00008   0.00042   0.00038   2.07708
   A33        1.85480   0.00117  -0.00036   0.00597   0.00582   1.86062
   A34        1.94703  -0.00029   0.00010  -0.00201  -0.00210   1.94493
   A35        1.89860  -0.00023  -0.00004   0.00117   0.00119   1.89979
   A36        2.74927   0.00132  -0.00045   0.01024   0.00970   2.75897
   A37        1.93548  -0.00056   0.00016  -0.00530  -0.00521   1.93027
   A38        1.90191  -0.00025  -0.00005  -0.00107  -0.00116   1.90075
   A39        0.90885   0.00014  -0.00006  -0.00002  -0.00005   0.90880
   A40        1.92413   0.00017   0.00017   0.00145   0.00164   1.92577
   A41        1.33146  -0.00043   0.00005   0.00824   0.00829   1.33975
   A42        1.51279  -0.00055   0.00032  -0.01679  -0.01643   1.49636
   A43        1.86742   0.00068  -0.00003   0.00461   0.00463   1.87205
   A44        1.77845   0.00055   0.00019   0.01145   0.01161   1.79006
   A45        1.93187  -0.00036   0.00016   0.00074   0.00093   1.93280
   A46        1.92294  -0.00026   0.00019   0.00112   0.00130   1.92424
   A47        0.82607  -0.00022  -0.00001  -0.00788  -0.00789   0.81818
   A48        1.93059  -0.00042   0.00003  -0.00396  -0.00399   1.92660
   A49        1.91871  -0.00015  -0.00017  -0.00504  -0.00525   1.91346
   A50        1.20525  -0.00031   0.00000   0.00026   0.00027   1.20552
   A51        2.54618  -0.00028  -0.00038  -0.01460  -0.01496   2.53122
   A52        1.89253   0.00049  -0.00017   0.00243   0.00227   1.89480
   A53        1.97957  -0.00038  -0.00003  -0.00176  -0.00166   1.97791
   A54        2.11448  -0.00034   0.00016  -0.00070  -0.00063   2.11385
   A55        2.18912   0.00072  -0.00012   0.00252   0.00230   2.19142
   A56        2.05280  -0.00012  -0.00027  -0.00461  -0.00491   2.04789
   A57        2.23650   0.00140   0.00007   0.00674   0.00678   2.24328
   A58        1.99386  -0.00128   0.00020  -0.00205  -0.00186   1.99200
   A59        2.17568  -0.00083   0.00010  -0.00211  -0.00203   2.17366
   A60        2.06120   0.00056  -0.00012   0.00059   0.00046   2.06166
   A61        2.04561   0.00026   0.00002   0.00122   0.00123   2.04684
   A62        1.01873   0.00041   0.00003  -0.00448  -0.00443   1.01431
   A63        1.14477   0.00029   0.00008   0.00343   0.00353   1.14830
    D1       -2.63305   0.00033   0.00151   0.05025   0.05174  -2.58131
    D2        1.56810   0.00025   0.00137   0.04921   0.05061   1.61872
    D3       -0.54767   0.00021   0.00158   0.04980   0.05137  -0.49630
    D4        1.46164  -0.00091   0.00139  -0.09453  -0.09314   1.36850
    D5       -0.69577   0.00038   0.00118  -0.09129  -0.09011  -0.78588
    D6       -2.77579  -0.00090   0.00146  -0.09291  -0.09145  -2.86723
    D7       -2.71949   0.00003  -0.00055   0.02543   0.02500  -2.69450
    D8       -0.60794  -0.00007  -0.00052   0.02160   0.02112  -0.58681
    D9        1.51830  -0.00019  -0.00028   0.02292   0.02263   1.54094
   D10       -2.47098   0.00041  -0.00042  -0.00826  -0.00884  -2.47981
   D11        3.14025   0.00010  -0.00030  -0.00464  -0.00494   3.13532
   D12       -2.29280   0.00000  -0.00026  -0.01029  -0.01056  -2.30336
   D13       -1.03817  -0.00020  -0.00019  -0.00617  -0.00637  -1.04454
   D14        1.05493   0.00002  -0.00018  -0.00195  -0.00210   1.05283
   D15       -1.85680   0.00016   0.00213   0.02273   0.02485  -1.83195
   D16        0.30977   0.00024   0.00191   0.02078   0.02268   0.33245
   D17        2.43415   0.00032   0.00229   0.02728   0.02957   2.46372
   D18        1.11662   0.00024   0.00633   0.08175   0.08808   1.20469
   D19       -3.00000   0.00032   0.00610   0.07980   0.08591  -2.91409
   D20       -0.87562   0.00040   0.00648   0.08630   0.09280  -0.78282
   D21       -0.12835   0.00022   0.00306   0.05335   0.05650  -0.07185
   D22        3.04083   0.00004   0.00281   0.04257   0.04550   3.08632
   D23       -3.13108   0.00030  -0.00043   0.00496   0.00452  -3.12656
   D24        0.03810   0.00012  -0.00067  -0.00581  -0.00649   0.03161
   D25       -3.04382  -0.00017  -0.00279  -0.04144  -0.04413  -3.08795
   D26        0.10412  -0.00017  -0.00343  -0.05100  -0.05435   0.04977
   D27       -0.04146  -0.00007   0.00069   0.00768   0.00837  -0.03309
   D28        3.10647  -0.00007   0.00005  -0.00187  -0.00185   3.10463
   D29        0.00050   0.00010  -0.00008   0.00196   0.00188   0.00238
   D30       -3.12769  -0.00009  -0.00017  -0.00482  -0.00498  -3.13267
   D31        0.02538  -0.00003  -0.00038  -0.00602  -0.00639   0.01899
   D32       -3.12288  -0.00003   0.00029   0.00400   0.00435  -3.11853
   D33       -3.08154  -0.00025  -0.00046  -0.01514  -0.01561  -3.09715
   D34        0.02755  -0.00006  -0.00017  -0.00247  -0.00265   0.02490
   D35       -0.04798   0.00016   0.00005   0.00398   0.00403  -0.04395
   D36        3.05233   0.00005   0.00010  -0.00491  -0.00481   3.04752
   D37        3.10456   0.00033  -0.00030   0.00936   0.00900   3.11357
   D38       -0.03041  -0.00015   0.00027  -0.00327  -0.00300  -0.03341
   D39        0.06816   0.00015  -0.00007   0.01016   0.01005   0.07821
   D40       -3.06682  -0.00033   0.00051  -0.00248  -0.00195  -3.06877
   D41        0.05310  -0.00005  -0.00012  -0.00113  -0.00125   0.05185
   D42       -3.04754   0.00005  -0.00017   0.00770   0.00753  -3.04001
   D43        3.08681   0.00008  -0.00037  -0.00238  -0.00276   3.08404
   D44       -0.01384   0.00018  -0.00042   0.00646   0.00603  -0.00781
   D45        0.20407   0.00020  -0.00127  -0.01114  -0.01252   0.19154
   D46       -2.97571   0.00007  -0.00122  -0.01944  -0.02079  -2.99650
   D47        2.60624  -0.00039  -0.00134  -0.05387  -0.05507   2.55117
   D48       -0.57353  -0.00052  -0.00129  -0.06217  -0.06334  -0.63687
   D49        1.39383   0.00019  -0.00028   0.02142   0.02099   1.41483
   D50       -0.72513   0.00012  -0.00027   0.02318   0.02291  -0.70222
   D51       -2.84617   0.00043  -0.00055   0.02545   0.02493  -2.82125
   D52       -1.62825  -0.00003  -0.00008   0.00251   0.00250  -1.62576
   D53       -2.84137   0.00024  -0.00027   0.01921   0.01873  -2.82264
   D54        1.32284   0.00017  -0.00026   0.02096   0.02065   1.34349
   D55       -0.79819   0.00048  -0.00054   0.02324   0.02267  -0.77553
   D56        0.41972   0.00002  -0.00008   0.00029   0.00024   0.41996
   D57       -0.71410   0.00028  -0.00057   0.01943   0.01870  -0.69540
   D58       -2.83307   0.00021  -0.00056   0.02119   0.02062  -2.81245
   D59        1.32907   0.00052  -0.00084   0.02346   0.02264   1.35171
   D60        2.54699   0.00006  -0.00038   0.00052   0.00021   2.54720
   D61        3.12490   0.00009   0.00048   0.00482   0.00528   3.13018
   D62        1.54264   0.00002   0.00019  -0.00456  -0.00434   1.53830
   D63        1.01932   0.00035   0.00028   0.00335   0.00360   1.02292
   D64       -1.07024   0.00010   0.00059   0.00607   0.00663  -1.06361
   D65        1.09115  -0.00016   0.00042   0.00376   0.00417   1.09532
   D66       -0.49111  -0.00024   0.00014  -0.00562  -0.00544  -0.49655
   D67       -1.01444   0.00009   0.00022   0.00229   0.00250  -1.01194
   D68       -3.10399  -0.00016   0.00053   0.00502   0.00552  -3.09847
   D69       -1.02869  -0.00002   0.00061   0.00506   0.00565  -1.02305
   D70       -2.61095  -0.00010   0.00033  -0.00432  -0.00396  -2.61492
   D71       -3.13428   0.00023   0.00041   0.00359   0.00398  -3.13030
   D72        1.05935  -0.00002   0.00072   0.00631   0.00700   1.06635
   D73       -0.02531  -0.00013   0.00049   0.00262   0.00311  -0.02220
   D74        3.10465   0.00003   0.00058   0.00850   0.00907   3.11372
   D75       -3.14061  -0.00028   0.00025  -0.00765  -0.00739   3.13519
   D76       -0.01066  -0.00013   0.00034  -0.00177  -0.00143  -0.01208
   D77        0.00390  -0.00015   0.00039  -0.00254  -0.00219   0.00170
   D78        3.13804   0.00039  -0.00026   0.01164   0.01138  -3.13377
   D79       -3.12333  -0.00034   0.00029  -0.00978  -0.00954  -3.13288
   D80        0.01081   0.00019  -0.00036   0.00440   0.00403   0.01483
   D81       -2.65425  -0.00106   0.00040  -0.00677  -0.00636  -2.66060
   D82       -0.59042  -0.00014   0.00012  -0.00404  -0.00381  -0.59423
   D83        1.51752  -0.00070   0.00027  -0.00790  -0.00758   1.50994
   D84        0.10094   0.00014  -0.00005   0.00777   0.00770   0.10864
   D85       -0.91152  -0.00049  -0.00005   0.04243   0.04255  -0.86897
   D86       -0.60753  -0.00015   0.00015   0.00023   0.00036  -0.60717
   D87       -2.89325   0.00035  -0.00010   0.01902   0.01884  -2.87440
   D88        1.43911  -0.00006  -0.00018   0.01402   0.01384   1.45295
   D89       -0.99769  -0.00024   0.00001   0.01794   0.01800  -0.97970
   D90        0.78677   0.00018  -0.00019   0.01382   0.01365   0.80042
   D91       -2.87941   0.00035  -0.00010   0.02094   0.02083  -2.85859
   D92        1.79427  -0.00017   0.00009   0.01141   0.01158   1.80585
   D93       -1.56430  -0.00050  -0.00020  -0.00554  -0.00577  -1.57007
   D94        0.50245  -0.00015  -0.00012  -0.00185  -0.00196   0.50048
   D95        0.09805   0.00013  -0.00005   0.00716   0.00705   0.10510
   D96        2.60767  -0.00027  -0.00042  -0.00894  -0.00941   2.59826
         Item               Value     Threshold  Converged?
 Maximum Force            0.002936     0.000450     NO 
 RMS     Force            0.000613     0.000300     NO 
 Maximum Displacement     0.261210     0.001800     NO 
 RMS     Displacement     0.055665     0.001200     NO 
 Predicted change in Energy=-2.925291D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.413037    1.424674    0.103801
      2          8           0        2.373398   -0.344806    2.457811
      3          8           0        4.202376   -1.560829   -0.884907
      4          8           0       -3.925282   -0.672025    1.476493
      5          7           0        0.020575    1.385417    0.001010
      6          7           0       -1.671716    1.498400    1.567456
      7          7           0       -0.714569   -0.697138   -1.197214
      8          7           0       -2.791488   -1.595169   -0.267816
      9          7           0       -1.761338   -2.570581   -2.219425
     10          6           0        2.800801    0.048906    0.162273
     11          6           0        1.251537    1.694393   -0.670515
     12          6           0       -0.820077    0.289067   -0.233409
     13          6           0       -1.876495    0.389853    0.742054
     14          6           0        3.439947   -0.172031    1.538497
     15          6           0        3.814347   -0.200044   -0.962222
     16          6           0       -0.537558    2.060696    1.118300
     17          6           0       -2.936089   -0.594725    0.732730
     18          6           0       -1.728430   -1.595268   -1.192513
     19          1           0        1.916475   -0.635959    0.047513
     20          1           0        1.293315    1.135763   -1.649775
     21          1           0        1.307999    2.815310   -0.825259
     22          1           0        4.083599    0.699408    1.818011
     23          1           0        4.050856   -1.115679    1.509245
     24          1           0        4.703304    0.473971   -0.843382
     25          1           0        3.334822    0.011976   -1.956749
     26          1           0       -0.054566    2.948057    1.542892
     27          1           0       -3.529498   -2.258185   -0.355005
     28          1           0        2.701380   -0.081504    3.323905
     29          1           0        4.833880   -1.707939   -1.598135
     30          1           0       -0.930392   -2.617993   -2.768729
     31          1           0       -2.122050   -3.457717   -1.949937
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.945165   0.000000
     3  O    3.618356   3.999705   0.000000
     4  O    6.815770   6.383058   8.510288   0.000000
     5  N    2.394992   3.816455   5.191596   4.688273   0.000000
     6  N    4.339693   4.533552   7.062431   3.130108   2.308759
     7  N    3.997080   4.797801   5.001984   4.178279   2.512610
     8  N    6.028651   5.972311   7.021119   2.276026   4.106562
     9  N    6.227748   6.627718   6.194063   4.684760   4.873957
    10  C    1.430565   2.367948   2.377445   6.891089   3.089001
    11  C    1.421758   3.899144   4.398850   6.083505   1.435855
    12  C    3.443304   4.224068   5.391808   3.672841   1.401297
    13  C    4.458509   4.641674   6.588234   2.421676   2.266973
    14  C    2.379571   1.418632   2.895332   7.382440   4.059755
    15  C    2.395784   3.714016   1.417138   8.128466   4.223057
    16  C    3.184297   4.006794   6.292476   4.367234   1.419807
    17  C    5.752102   5.588293   7.382939   1.240025   3.632938
    18  C    5.286987   5.631475   5.938877   3.578006   3.656227
    19  H    2.120365   2.470443   2.636311   6.014101   2.771743
    20  H    2.100542   4.497881   4.039711   6.346291   2.099354
    21  H    2.004528   4.679739   5.247053   6.696775   2.093985
    22  H    2.501060   2.103453   3.525414   8.132628   4.503362
    23  H    3.333334   2.075545   2.439894   7.988534   4.977291
    24  H    2.654490   4.122710   2.095963   9.008198   4.844759
    25  H    2.662944   4.532104   2.091700   8.060032   4.086979
    26  H    3.237398   4.192259   6.659265   5.300174   2.196564
    27  H    7.006260   6.813013   7.781322   2.454982   5.099569
    28  H    3.566620   0.962818   4.706962   6.904657   4.514444
    29  H    4.309330   4.935869   0.963915   9.340737   5.940877
    30  H    5.981062   6.587802   5.568814   5.547798   4.960149
    31  H    6.972991   7.023355   6.688112   4.769921   5.643844
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657857   0.000000
     8  N    3.767264   2.446187   0.000000
     9  N    5.559236   2.377063   2.412761   0.000000
    10  C    4.907034   3.842214   5.844797   5.774712   0.000000
    11  C    3.686779   3.140446   5.227756   5.446699   2.408605
    12  C    2.330428   1.382986   2.727267   3.606634   3.650342
    13  C    1.397176   2.508462   2.407771   4.189008   4.725408
    14  C    5.377757   5.001985   6.642203   6.850429   1.533399
    15  C    6.275418   4.562172   6.787167   6.187752   1.534190
    16  C    1.343217   3.605355   4.512966   5.838387   4.013219
    17  C    2.583907   2.944541   1.422283   3.741559   5.800999
    18  C    4.146254   1.354464   1.408956   1.416639   5.005265
    19  H    4.443066   2.911268   4.815021   4.733717   1.124385
    20  H    4.390159   2.756072   5.104254   4.836568   2.595629
    21  H    4.042034   4.070187   6.047219   6.353923   3.294946
    22  H    5.815911   5.836466   7.542053   7.820294   2.193215
    23  H    6.291632   5.496306   7.085586   7.057005   2.175599
    24  H    6.892205   5.554282   7.796443   7.276976   2.193523
    25  H    6.300389   4.180587   6.554929   5.719217   2.185588
    26  H    2.171931   4.607736   5.604490   6.893726   4.297011
    27  H    4.610764   3.327163   0.995918   2.588444   6.757435
    28  H    4.970431   5.699845   6.735223   7.539221   3.165882
    29  H    7.913556   5.654003   7.741363   6.680348   3.212312
    30  H    6.024679   2.491169   3.280917   0.997223   5.442878
    31  H    6.094091   3.188792   2.597453   0.994861   6.402522
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.541178   0.000000
    13  C    3.671751   1.441425   0.000000
    14  C    3.626624   4.636816   5.405051   0.000000
    15  C    3.200309   4.716809   5.969775   2.528745   0.000000
    16  C    2.556345   2.246242   2.173943   4.580631   5.327156
    17  C    4.974471   2.488377   1.446451   6.440633   6.971157
    18  C    4.469290   2.301239   2.775820   6.016322   5.720320
    19  H    2.527498   2.902294   3.990150   2.181565   2.193514
    20  H    1.128168   2.681308   4.040411   4.059979   2.934742
    21  H    1.132956   3.355726   4.298873   4.365403   3.923378
    22  H    3.899144   5.331299   6.064340   1.118849   2.934485
    23  H    4.525930   5.360611   6.163497   1.124516   2.646219
    24  H    3.665243   5.560036   6.768636   2.772497   1.121901
    25  H    2.970690   4.506647   5.880829   3.501664   1.124269
    26  H    2.859501   3.288082   3.241169   4.684718   5.581632
    27  H    6.211338   3.720785   3.308786   7.517350   7.650930
    28  H    4.605566   5.019210   5.276842   1.934259   4.429856
    29  H    5.026880   6.149613   7.409882   3.760388   1.928103
    30  H    5.268775   3.858887   4.718882   6.605663   5.623389
    31  H    6.289853   4.322035   4.702223   7.341710   6.843160
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599010   0.000000
    18  C    4.485989   2.483161   0.000000
    19  H    3.800107   4.900878   3.967779   0.000000
    20  H    3.445263   5.153521   4.098605   2.531425   0.000000
    21  H    2.784411   5.662857   5.367306   3.611541   1.871074
    22  H    4.868038   7.220016   6.936027   3.100692   4.472318
    23  H    5.594259   7.049239   6.397628   2.631041   4.759457
    24  H    5.816574   7.873155   6.765415   3.129226   3.565987
    25  H    5.352430   6.850235   5.366918   2.539408   2.350507
    26  H    1.095888   4.637978   5.561120   4.355035   3.910795
    27  H    5.456653   2.074224   2.093974   5.696689   6.037784
    28  H    4.465919   6.225644   6.504823   3.414416   5.310544
    29  H    7.101688   8.188077   6.575799   3.516895   4.541465
    30  H    6.095362   4.514050   2.041394   4.468146   4.504177
    31  H    6.509805   4.007004   2.048742   5.316184   5.731917
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.378113   0.000000
    23  H    5.331589   1.841452   0.000000
    24  H    4.124354   2.741873   2.913337   0.000000
    25  H    3.639637   3.909225   3.714488   1.823668   0.000000
    26  H    2.735388   4.717682   5.776640   5.869645   5.688234
    27  H    7.025872   8.451544   7.889393   8.688050   7.405276
    28  H    5.248676   2.188166   2.486683   4.656451   5.319332
    29  H    5.786964   4.245973   3.258790   2.312451   2.309520
    30  H    6.189365   7.561973   6.735789   6.708631   5.076229
    31  H    7.237472   8.365955   7.453580   7.954124   6.466551
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540805   0.000000
    28  H    4.466037   7.556200   0.000000
    29  H    7.445888   8.473148   5.605294   0.000000
    30  H    7.094932   3.565232   7.532843   5.951918   0.000000
    31  H    7.583422   2.442047   7.904283   7.181257   1.672007
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.325608   -0.920128   -0.879118
      2          8           0       -2.097461   -1.229631    2.040840
      3          8           0       -3.739461    2.093753    0.538643
      4          8           0        4.204092   -0.912498    1.074772
      5          7           0        0.055455   -1.044693   -1.104963
      6          7           0        1.708368   -2.346770   -0.154782
      7          7           0        1.042991    1.217683   -0.636306
      8          7           0        3.203356    1.048860    0.498661
      9          7           0        2.313576    3.179221   -0.202245
     10          6           0       -2.548027    0.079479    0.119798
     11          6           0       -1.197416   -0.700013   -1.715854
     12          6           0        1.022223   -0.164681   -0.600411
     13          6           0        2.050492   -0.997943   -0.029412
     14          6           0       -3.168725   -0.632958    1.327474
     15          6           0       -3.514834    1.117821   -0.464043
     16          6           0        0.519596   -2.346578   -0.780124
     17          6           0        3.219388   -0.372439    0.549075
     18          6           0        2.156102    1.774906   -0.102398
     19          1           0       -1.587751    0.574264    0.431726
     20          1           0       -1.163926    0.375132   -2.056011
     21          1           0       -1.384996   -1.407141   -2.580939
     22          1           0       -3.913626   -1.397904    0.993108
     23          1           0       -3.663158    0.131837    1.987142
     24          1           0       -4.478458    0.628614   -0.765317
     25          1           0       -3.054973    1.592842   -1.373364
     26          1           0       -0.068967   -3.236464   -1.030458
     27          1           0        4.015519    1.522652    0.826938
     28          1           0       -2.462063   -1.978267    2.524190
     29          1           0       -4.342679    2.743412    0.160221
     30          1           0        1.499048    3.663627   -0.512645
     31          1           0        2.774507    3.609751    0.567128
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6130896      0.2667920      0.2240136
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.4815248088 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.138610723835     A.U. after   13 cycles
             Convg  =    0.9212D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000142104   -0.000498309    0.000101565
      2        8           0.000700904   -0.000431333   -0.000198020
      3        8          -0.000493953    0.000670044    0.000437806
      4        8           0.000877154    0.000153977   -0.000796986
      5        7          -0.000377927   -0.000290772   -0.000623753
      6        7          -0.000121015    0.000574845    0.000505113
      7        7           0.000809127    0.000761552    0.000326687
      8        7           0.001582149    0.000935163   -0.001225472
      9        7          -0.000472103    0.002224182    0.001681446
     10        6           0.001119472   -0.000899602    0.000651308
     11        6           0.001634262    0.001377975   -0.000895957
     12        6          -0.001020619   -0.000431794    0.000654881
     13        6           0.001892802   -0.000053631   -0.001869243
     14        6          -0.002548673   -0.001158627   -0.000682899
     15        6          -0.000335814    0.000227917   -0.000434025
     16        6           0.000004935    0.000429509    0.000658399
     17        6          -0.002864789   -0.000722112    0.002373996
     18        6          -0.000908069   -0.001669701   -0.001521781
     19        1           0.000453941    0.000358240    0.000081650
     20        1          -0.000913181    0.000486063    0.000606367
     21        1          -0.000516245   -0.000896236    0.000019624
     22        1           0.000215471    0.000706263   -0.000235265
     23        1           0.000214182    0.000700979   -0.000538033
     24        1           0.000398590   -0.000613165    0.000744277
     25        1          -0.000016121   -0.000343835    0.000693574
     26        1           0.000116481   -0.000126032   -0.000388864
     27        1          -0.000430650   -0.000655903    0.000165382
     28        1           0.000325143    0.000265448    0.000374601
     29        1           0.000179272    0.000276444   -0.000371488
     30        1           0.000304692   -0.000436182   -0.000333860
     31        1           0.000048479   -0.000921367    0.000038971
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002864789 RMS     0.000889035

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001598993 RMS     0.000394938
 Search for a local minimum.
 Step number  12 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -3.21D-04 DEPred=-2.93D-04 R= 1.10D+00
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D+00 9.0083D-01
 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00250   0.00386   0.00884   0.01166   0.01366
     Eigenvalues ---    0.01381   0.01384   0.01523   0.01574   0.01629
     Eigenvalues ---    0.01795   0.01978   0.02022   0.02035   0.02170
     Eigenvalues ---    0.02194   0.02252   0.02337   0.02390   0.02431
     Eigenvalues ---    0.03309   0.03568   0.03975   0.04533   0.04780
     Eigenvalues ---    0.05362   0.05632   0.06218   0.06339   0.07010
     Eigenvalues ---    0.07674   0.08040   0.09040   0.11313   0.11946
     Eigenvalues ---    0.12109   0.12392   0.14099   0.14561   0.15574
     Eigenvalues ---    0.15964   0.16012   0.16039   0.16107   0.16457
     Eigenvalues ---    0.21288   0.23029   0.23609   0.24063   0.24154
     Eigenvalues ---    0.24875   0.24996   0.25063   0.25115   0.26173
     Eigenvalues ---    0.26560   0.29610   0.30069   0.31294   0.33976
     Eigenvalues ---    0.34227   0.34323   0.34389   0.35243   0.35864
     Eigenvalues ---    0.38303   0.39649   0.40169   0.41816   0.42340
     Eigenvalues ---    0.42675   0.43420   0.44632   0.45183   0.45297
     Eigenvalues ---    0.46403   0.48346   0.50050   0.52562   0.52789
     Eigenvalues ---    0.52912   0.53060   0.57621   0.59339   0.61792
     Eigenvalues ---    0.86537   0.973381000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10
 RFO step:  Lambda=-6.86621270D-05.
 DIIS coeffs:      1.07665     -0.10908      0.03243
 Iteration  1 RMS(Cart)=  0.05417289 RMS(Int)=  0.00083308
 Iteration  2 RMS(Cart)=  0.00113967 RMS(Int)=  0.00001767
 Iteration  3 RMS(Cart)=  0.00000056 RMS(Int)=  0.00001767
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70338   0.00031   0.00003   0.00017   0.00021   2.70359
    R2        2.68673   0.00077  -0.00028   0.00215   0.00187   2.68861
    R3        2.68083  -0.00064  -0.00006  -0.00214  -0.00220   2.67863
    R4        1.81946   0.00052   0.00008   0.00111   0.00120   1.82066
    R5        2.67800  -0.00099   0.00005  -0.00306  -0.00302   2.67499
    R6        1.82154   0.00035   0.00009   0.00074   0.00083   1.82236
    R7        2.34331  -0.00119  -0.00017  -0.00133  -0.00150   2.34181
    R8        2.71337   0.00036   0.00029   0.00062   0.00091   2.71429
    R9        2.64807   0.00032  -0.00001  -0.00041  -0.00043   2.64764
   R10        2.68305   0.00015   0.00006   0.00027   0.00032   2.68336
   R11        2.64028   0.00087   0.00008   0.00156   0.00166   2.64193
   R12        2.53831  -0.00005  -0.00011  -0.00061  -0.00072   2.53759
   R13        2.61346  -0.00014  -0.00017  -0.00118  -0.00135   2.61211
   R14        2.55957   0.00082   0.00018   0.00220   0.00238   2.56195
   R15        2.68773   0.00067   0.00038   0.00317   0.00355   2.69128
   R16        2.66254  -0.00043  -0.00017  -0.00222  -0.00238   2.66016
   R17        1.88201   0.00074   0.00019   0.00181   0.00201   1.88402
   R18        2.67706  -0.00160   0.00010  -0.00333  -0.00323   2.67383
   R19        1.88448   0.00046   0.00011   0.00075   0.00086   1.88534
   R20        1.88001   0.00081   0.00019   0.00148   0.00166   1.88168
   R21        2.89770  -0.00064  -0.00005  -0.00361  -0.00366   2.89405
   R22        2.89920  -0.00053   0.00042  -0.00230  -0.00187   2.89733
   R23        2.12478  -0.00058  -0.00022  -0.00211  -0.00233   2.12245
   R24        2.13193  -0.00080  -0.00035  -0.00289  -0.00324   2.12869
   R25        2.14098  -0.00092  -0.00028  -0.00302  -0.00331   2.13767
   R26        2.72390  -0.00071  -0.00006  -0.00127  -0.00133   2.72257
   R27        2.73340   0.00128  -0.00003   0.00196   0.00194   2.73533
   R28        2.11432   0.00073   0.00005   0.00201   0.00207   2.11639
   R29        2.12503  -0.00046  -0.00014  -0.00150  -0.00164   2.12339
   R30        5.23926  -0.00038  -0.00011  -0.00957  -0.00970   5.22956
   R31        5.54537  -0.00040   0.00116  -0.01067  -0.00953   5.53585
   R32        2.12009  -0.00007   0.00022   0.00036   0.00061   2.12069
   R33        2.12456  -0.00067  -0.00020  -0.00227  -0.00247   2.12209
   R34        2.07093  -0.00020  -0.00004  -0.00059  -0.00063   2.07029
    A1        2.01102   0.00138   0.00014   0.00490   0.00503   2.01605
    A2        1.86870  -0.00036  -0.00001  -0.00224  -0.00225   1.86645
    A3        1.86039  -0.00064   0.00003  -0.00378  -0.00374   1.85665
    A4        2.21984   0.00060   0.00010   0.00383   0.00401   2.22385
    A5        2.21768  -0.00075  -0.00043  -0.00405  -0.00441   2.21327
    A6        1.84204   0.00015   0.00008   0.00134   0.00145   1.84349
    A7        1.83211  -0.00015   0.00005   0.00013   0.00019   1.83230
    A8        1.99690  -0.00012   0.00005  -0.00056  -0.00052   1.99638
    A9        2.13939   0.00064   0.00033   0.00338   0.00370   2.14310
   A10        2.04264  -0.00036  -0.00040  -0.00213  -0.00258   2.04006
   A11        2.09625  -0.00026   0.00009   0.00011   0.00016   2.09641
   A12        1.99618   0.00037  -0.00052   0.00244   0.00191   1.99809
   A13        2.01085   0.00019  -0.00072   0.00142   0.00068   2.01153
   A14        1.99208  -0.00049  -0.00109  -0.00269  -0.00380   1.98828
   A15        1.86317   0.00029   0.00012   0.00191   0.00203   1.86521
   A16        1.88091  -0.00045  -0.00020  -0.00609  -0.00630   1.87460
   A17        1.94810   0.00017  -0.00013   0.00218   0.00205   1.95015
   A18        1.93808   0.00022  -0.00001  -0.00121  -0.00123   1.93685
   A19        1.90887  -0.00018  -0.00009   0.00121   0.00111   1.90998
   A20        1.92404  -0.00004   0.00029   0.00190   0.00221   1.92625
   A21        1.98760   0.00001  -0.00048  -0.00266  -0.00314   1.98446
   A22        1.92681   0.00066   0.00055   0.00655   0.00708   1.93390
   A23        1.79401   0.00045  -0.00010   0.00558   0.00547   1.79948
   A24        1.90832  -0.00061  -0.00040  -0.00529  -0.00569   1.90263
   A25        1.89600  -0.00052   0.00030  -0.00376  -0.00346   1.89255
   A26        1.94927   0.00007   0.00015   0.00005   0.00017   1.94944
   A27        2.25072  -0.00024  -0.00003  -0.00055  -0.00058   2.25014
   A28        1.84602  -0.00005  -0.00007  -0.00068  -0.00076   1.84526
   A29        2.18633   0.00029   0.00011   0.00128   0.00139   2.18772
   A30        1.92607   0.00016   0.00000   0.00031   0.00031   1.92639
   A31        2.28002  -0.00051  -0.00011  -0.00175  -0.00188   2.27814
   A32        2.07708   0.00036   0.00011   0.00147   0.00158   2.07865
   A33        1.86062   0.00082   0.00081   0.00646   0.00732   1.86794
   A34        1.94493  -0.00025  -0.00026  -0.00088  -0.00117   1.94377
   A35        1.89979  -0.00009   0.00014   0.00204   0.00219   1.90198
   A36        2.75897   0.00077   0.00120   0.00844   0.00964   2.76861
   A37        1.93027  -0.00020  -0.00056  -0.00680  -0.00738   1.92288
   A38        1.90075  -0.00031  -0.00004   0.00016   0.00010   1.90085
   A39        0.90880  -0.00005   0.00006   0.00134   0.00141   0.91021
   A40        1.92577   0.00005  -0.00005  -0.00064  -0.00070   1.92507
   A41        1.33975  -0.00012   0.00058  -0.00300  -0.00241   1.33734
   A42        1.49636  -0.00037  -0.00159  -0.00750  -0.00908   1.48728
   A43        1.87205   0.00003   0.00038   0.00043   0.00082   1.87287
   A44        1.79006   0.00013   0.00070   0.00135   0.00205   1.79211
   A45        1.93280  -0.00023  -0.00010  -0.00219  -0.00228   1.93052
   A46        1.92424  -0.00004  -0.00009  -0.00028  -0.00037   1.92387
   A47        0.81818  -0.00002  -0.00060  -0.00084  -0.00145   0.81673
   A48        1.92660   0.00008  -0.00033  -0.00149  -0.00184   1.92475
   A49        1.91346  -0.00009  -0.00022  -0.00200  -0.00222   1.91123
   A50        1.20552  -0.00005   0.00002  -0.00228  -0.00225   1.20327
   A51        2.53122  -0.00012  -0.00076  -0.00199  -0.00275   2.52846
   A52        1.89480   0.00023   0.00035   0.00539   0.00575   1.90055
   A53        1.97791  -0.00011  -0.00009  -0.00110  -0.00121   1.97670
   A54        2.11385  -0.00032  -0.00021  -0.00229  -0.00250   2.11135
   A55        2.19142   0.00043   0.00030   0.00340   0.00371   2.19514
   A56        2.04789   0.00048  -0.00010   0.00033   0.00022   2.04811
   A57        2.24328   0.00047   0.00045   0.00380   0.00423   2.24752
   A58        1.99200  -0.00095  -0.00035  -0.00414  -0.00447   1.98752
   A59        2.17366  -0.00022  -0.00025  -0.00131  -0.00156   2.17210
   A60        2.06166   0.00059   0.00015   0.00224   0.00239   2.06405
   A61        2.04684  -0.00037   0.00007  -0.00066  -0.00060   2.04625
   A62        1.01431  -0.00005  -0.00037   0.00162   0.00125   1.01556
   A63        1.14830  -0.00012   0.00019   0.00090   0.00109   1.14938
    D1       -2.58131   0.00008   0.00241   0.00968   0.01209  -2.56923
    D2        1.61872  -0.00010   0.00246   0.01327   0.01574   1.63446
    D3       -0.49630   0.00014   0.00232   0.01358   0.01590  -0.48040
    D4        1.36850   0.00034  -0.00857   0.03276   0.02419   1.39269
    D5       -0.78588   0.00063  -0.00812   0.03662   0.02853  -0.75735
    D6       -2.86723  -0.00001  -0.00851   0.03042   0.02189  -2.84535
    D7       -2.69450  -0.00005   0.00248   0.00214   0.00467  -2.68983
    D8       -0.58681   0.00009   0.00216  -0.00257  -0.00040  -0.58721
    D9        1.54094  -0.00007   0.00202  -0.00256  -0.00056   1.54038
   D10       -2.47981   0.00018  -0.00024  -0.00178  -0.00206  -2.48188
   D11        3.13532  -0.00004  -0.00007  -0.00126  -0.00132   3.13399
   D12       -2.30336  -0.00002  -0.00054  -0.00184  -0.00238  -2.30574
   D13       -1.04454  -0.00005  -0.00030  -0.00409  -0.00439  -1.04893
   D14        1.05283   0.00007   0.00002   0.00106   0.00108   1.05391
   D15       -1.83195   0.00007  -0.00029   0.02918   0.02890  -1.80305
   D16        0.33245   0.00047  -0.00023   0.03176   0.03154   0.36399
   D17        2.46372  -0.00016  -0.00009   0.02620   0.02613   2.48985
   D18        1.20469   0.00006   0.00024   0.04535   0.04558   1.25027
   D19       -2.91409   0.00046   0.00030   0.04793   0.04822  -2.86587
   D20       -0.78282  -0.00016   0.00044   0.04237   0.04281  -0.74001
   D21       -0.07185   0.00001   0.00118   0.01632   0.01754  -0.05431
   D22        3.08632  -0.00004   0.00059   0.01270   0.01334   3.09967
   D23       -3.12656   0.00007   0.00078   0.00324   0.00402  -3.12255
   D24        0.03161   0.00002   0.00020  -0.00037  -0.00018   0.03143
   D25       -3.08795  -0.00007  -0.00051  -0.01415  -0.01462  -3.10256
   D26        0.04977   0.00004  -0.00063  -0.01115  -0.01176   0.03801
   D27       -0.03309  -0.00004  -0.00007  -0.00059  -0.00065  -0.03374
   D28        3.10463   0.00007  -0.00019   0.00242   0.00221   3.10683
   D29        0.00238  -0.00003   0.00023  -0.00152  -0.00130   0.00108
   D30       -3.13267  -0.00009  -0.00020  -0.00596  -0.00616  -3.13883
   D31        0.01899   0.00005  -0.00010   0.00128   0.00118   0.02017
   D32       -3.11853  -0.00007   0.00003  -0.00186  -0.00182  -3.12034
   D33       -3.09715  -0.00004  -0.00072  -0.00636  -0.00709  -3.10423
   D34        0.02490   0.00001  -0.00003  -0.00212  -0.00216   0.02274
   D35       -0.04395   0.00000   0.00026   0.00270   0.00296  -0.04099
   D36        3.04752   0.00013  -0.00047   0.00944   0.00898   3.05650
   D37        3.11357  -0.00001   0.00100   0.00379   0.00478   3.11835
   D38       -0.03341   0.00005  -0.00051   0.00196   0.00146  -0.03196
   D39        0.07821  -0.00020   0.00084  -0.01089  -0.01005   0.06816
   D40       -3.06877  -0.00014  -0.00067  -0.01272  -0.01338  -3.08215
   D41        0.05185  -0.00001   0.00003  -0.00277  -0.00274   0.04911
   D42       -3.04001  -0.00017   0.00075  -0.00953  -0.00878  -3.04879
   D43        3.08404   0.00017   0.00017   0.01223   0.01240   3.09645
   D44       -0.00781   0.00002   0.00089   0.00546   0.00636  -0.00145
   D45        0.19154  -0.00005   0.00034  -0.00910  -0.00876   0.18278
   D46       -2.99650   0.00008  -0.00034  -0.00287  -0.00322  -2.99972
   D47        2.55117  -0.00019  -0.00284  -0.00899  -0.01183   2.53934
   D48       -0.63687  -0.00006  -0.00353  -0.00277  -0.00629  -0.64316
   D49        1.41483   0.00033   0.00189   0.01142   0.01326   1.42809
   D50       -0.70222   0.00024   0.00203   0.01240   0.01444  -0.68779
   D51       -2.82125   0.00051   0.00247   0.01739   0.01987  -2.80138
   D52       -1.62576   0.00025   0.00028   0.00737   0.00767  -1.61808
   D53       -2.82264   0.00008   0.00172   0.00461   0.00625  -2.81639
   D54        1.34349  -0.00001   0.00186   0.00558   0.00742   1.35092
   D55       -0.77553   0.00025   0.00230   0.01057   0.01286  -0.76267
   D56        0.41996   0.00000   0.00010   0.00055   0.00066   0.42062
   D57       -0.69540   0.00006   0.00202   0.00701   0.00897  -0.68643
   D58       -2.81245  -0.00003   0.00216   0.00799   0.01014  -2.80231
   D59        1.35171   0.00023   0.00260   0.01297   0.01557   1.36729
   D60        2.54720  -0.00003   0.00040   0.00295   0.00338   2.55058
   D61        3.13018   0.00008  -0.00009  -0.00478  -0.00487   3.12531
   D62        1.53830  -0.00007  -0.00053  -0.00603  -0.00655   1.53175
   D63        1.02292   0.00029  -0.00001  -0.00151  -0.00153   1.02139
   D64       -1.06361   0.00001  -0.00010  -0.00598  -0.00608  -1.06969
   D65        1.09532  -0.00012  -0.00011  -0.00282  -0.00294   1.09238
   D66       -0.49655  -0.00027  -0.00056  -0.00407  -0.00463  -0.50118
   D67       -1.01194   0.00009  -0.00004   0.00045   0.00040  -1.01154
   D68       -3.09847  -0.00019  -0.00012  -0.00403  -0.00415  -3.10262
   D69       -1.02305  -0.00002  -0.00019  -0.00482  -0.00502  -1.02806
   D70       -2.61492  -0.00017  -0.00064  -0.00607  -0.00671  -2.62162
   D71       -3.13030   0.00019  -0.00012  -0.00155  -0.00168  -3.13198
   D72        1.06635  -0.00009  -0.00020  -0.00602  -0.00623   1.06012
   D73       -0.02220   0.00001  -0.00027   0.00120   0.00094  -0.02126
   D74        3.11372   0.00005   0.00010   0.00505   0.00515   3.11887
   D75        3.13519  -0.00003  -0.00083  -0.00222  -0.00304   3.13215
   D76       -0.01208   0.00002  -0.00045   0.00163   0.00118  -0.01091
   D77        0.00170   0.00006  -0.00057   0.00119   0.00061   0.00231
   D78       -3.13377   0.00000   0.00114   0.00329   0.00442  -3.12935
   D79       -3.13288   0.00000  -0.00103  -0.00357  -0.00460  -3.13748
   D80        0.01483  -0.00006   0.00067  -0.00147  -0.00079   0.01404
   D81       -2.66060  -0.00062  -0.00090  -0.00437  -0.00527  -2.66587
   D82       -0.59423   0.00011  -0.00042  -0.00127  -0.00166  -0.59589
   D83        1.50994  -0.00038  -0.00086  -0.00593  -0.00678   1.50316
   D84        0.10864   0.00010   0.00064   0.00344   0.00408   0.11272
   D85       -0.86897  -0.00009   0.00331   0.00540   0.00876  -0.86022
   D86       -0.60717   0.00013  -0.00013  -0.00023  -0.00037  -0.60754
   D87       -2.87440   0.00025   0.00155   0.00823   0.00977  -2.86464
   D88        1.45295   0.00007   0.00124   0.00624   0.00746   1.46041
   D89       -0.97970  -0.00004   0.00137   0.00558   0.00695  -0.97274
   D90        0.80042  -0.00012   0.00124   0.00492   0.00616   0.80658
   D91       -2.85859   0.00025   0.00170   0.00864   0.01034  -2.84825
   D92        1.80585  -0.00013   0.00079   0.00167   0.00248   1.80833
   D93       -1.57007  -0.00008  -0.00023   0.00200   0.00176  -1.56831
   D94        0.50048  -0.00013  -0.00003   0.00020   0.00018   0.50066
   D95        0.10510   0.00014   0.00059   0.00349   0.00409   0.10919
   D96        2.59826  -0.00004  -0.00028   0.00022  -0.00007   2.59819
         Item               Value     Threshold  Converged?
 Maximum Force            0.001599     0.000450     NO 
 RMS     Force            0.000395     0.000300     NO 
 Maximum Displacement     0.269347     0.001800     NO 
 RMS     Displacement     0.054159     0.001200     NO 
 Predicted change in Energy=-1.166285D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.407849    1.408118    0.115131
      2          8           0        2.329628   -0.461992    2.408052
      3          8           0        4.247403   -1.520095   -0.932011
      4          8           0       -3.957563   -0.618177    1.456465
      5          7           0        0.016860    1.400574   -0.000089
      6          7           0       -1.701785    1.555428    1.532101
      7          7           0       -0.701200   -0.706235   -1.163249
      8          7           0       -2.793406   -1.580124   -0.247901
      9          7           0       -1.728082   -2.612712   -2.146827
     10          6           0        2.800763    0.032623    0.136675
     11          6           0        1.254274    1.703745   -0.663385
     12          6           0       -0.823374    0.302415   -0.226037
     13          6           0       -1.895810    0.428541    0.727720
     14          6           0        3.408202   -0.234462    1.516916
     15          6           0        3.844163   -0.163718   -0.969431
     16          6           0       -0.557445    2.103208    1.092068
     17          6           0       -2.957625   -0.555194    0.727186
     18          6           0       -1.715505   -1.605716   -1.152932
     19          1           0        1.925657   -0.652500   -0.025404
     20          1           0        1.285843    1.158284   -1.648462
     21          1           0        1.319795    2.824313   -0.803598
     22          1           0        4.028412    0.639699    1.841656
     23          1           0        4.039907   -1.162188    1.463456
     24          1           0        4.722331    0.514289   -0.800570
     25          1           0        3.384765    0.077467   -1.965335
     26          1           0       -0.076949    2.998474    1.501773
     27          1           0       -3.525669   -2.252526   -0.322961
     28          1           0        2.638446   -0.224036    3.289099
     29          1           0        4.897111   -1.630152   -1.636100
     30          1           0       -0.889284   -2.674486   -2.683446
     31          1           0       -2.085615   -3.494565   -1.853559
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.959884   0.000000
     3  O    3.613156   3.994178   0.000000
     4  O    6.813480   6.360713   8.593005   0.000000
     5  N    2.393776   3.823243   5.224584   4.689663   0.000000
     6  N    4.349551   4.592338   7.136072   3.133498   2.307667
     7  N    3.971264   4.690390   5.020409   4.180258   2.511413
     8  N    6.009529   5.877906   7.074220   2.277163   4.104091
     9  N    6.195923   6.468193   6.194837   4.683212   4.874399
    10  C    1.430676   2.371869   2.376087   6.916672   3.104852
    11  C    1.422750   3.909031   4.407280   6.086734   1.436338
    12  C    3.432168   4.179014   5.434401   3.674431   1.401070
    13  C    4.456043   4.633669   6.655144   2.424358   2.265582
    14  C    2.379869   1.417468   2.890390   7.376001   4.059045
    15  C    2.389549   3.713512   1.415542   8.182813   4.246750
    16  C    3.198519   4.080105   6.349156   4.370300   1.419974
    17  C    5.746087   5.548787   7.456298   1.239230   3.633389
    18  C    5.262436   5.509247   5.967613   3.579248   3.656216
    19  H    2.120945   2.474105   2.639159   6.067075   2.803438
    20  H    2.105130   4.491111   4.056827   6.347416   2.094315
    21  H    2.008366   4.704706   5.240349   6.693962   2.090526
    22  H    2.489494   2.102473   3.522201   8.093603   4.479230
    23  H    3.329875   2.075474   2.430929   8.015954   4.989451
    24  H    2.644667   4.119879   2.093215   9.039758   4.854660
    25  H    2.655812   4.531097   2.089044   8.130339   4.117716
    26  H    3.259790   4.311355   6.711243   5.304845   2.194920
    27  H    6.985619   6.704397   7.831222   2.454381   5.098911
    28  H    3.576475   0.963451   4.699604   6.857203   4.508973
    29  H    4.300503   4.930693   0.964352   9.433626   5.973164
    30  H    5.947334   6.417154   5.548485   5.548118   4.962621
    31  H    6.935652   6.844866   6.697380   4.768024   5.640757
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658032   0.000000
     8  N    3.767191   2.445172   0.000000
     9  N    5.559549   2.378353   2.409787   0.000000
    10  C    4.953694   3.807816   5.834687   5.720368   0.000000
    11  C    3.685165   3.143525   5.228779   5.452233   2.413374
    12  C    2.330815   1.382269   2.724969   3.606369   3.652220
    13  C    1.398052   2.508101   2.406709   4.188122   4.750145
    14  C    5.414417   4.928798   6.586754   6.742440   1.531464
    15  C    6.322236   4.581727   6.825257   6.199496   1.533201
    16  C    1.342836   3.605564   4.512424   5.839583   4.059268
    17  C    2.584520   2.947543   1.424164   3.742339   5.818355
    18  C    4.147580   1.355724   1.407696   1.414929   4.974325
    19  H    4.523175   2.863208   4.814514   4.657539   1.123153
    20  H    4.381738   2.767708   5.108886   4.853094   2.597847
    21  H    4.024364   4.083937   6.051965   6.376132   3.297107
    22  H    5.811157   5.762832   7.472018   7.721619   2.186921
    23  H    6.352730   5.439262   7.056740   6.957575   2.173338
    24  H    6.913363   5.570987   7.821656   7.293721   2.191542
    25  H    6.347394   4.237056   6.623215   5.780243   2.182090
    26  H    2.173337   4.606181   5.603932   6.893760   4.352125
    27  H    4.611758   3.327870   0.996979   2.586027   6.742173
    28  H    5.009106   5.586516   6.622263   7.370321   3.167017
    29  H    7.983160   5.693707   7.814963   6.717101   3.209709
    30  H    6.026870   2.494070   3.279510   0.997677   5.375683
    31  H    6.091998   3.188717   2.596958   0.995741   6.346556
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.543938   0.000000
    13  C    3.672104   1.440722   0.000000
    14  C    3.626260   4.607858   5.403235   0.000000
    15  C    3.207586   4.749297   6.014847   2.525270   0.000000
    16  C    2.554116   2.247437   2.174507   4.622938   5.363104
    17  C    4.977608   2.489810   1.447475   6.422639   7.021117
    18  C    4.473453   2.301304   2.776250   5.938081   5.746559
    19  H    2.531732   2.917069   4.042209   2.179782   2.193345
    20  H    1.126455   2.684138   4.037534   4.057556   2.958678
    21  H    1.131205   3.359571   4.292409   4.370621   3.915133
    22  H    3.886292   5.284784   6.031736   1.119943   2.929444
    23  H    4.527337   5.352658   6.189060   1.123648   2.637081
    24  H    3.668929   5.579410   6.792849   2.767364   1.122223
    25  H    2.979739   4.558968   5.938035   3.496272   1.122961
    26  H    2.852436   3.288041   3.242217   4.753776   5.610832
    27  H    6.214163   3.720150   3.308850   7.452268   7.687357
    28  H    4.610250   4.961606   5.248428   1.932166   4.426339
    29  H    5.033022   6.200568   7.481286   3.755837   1.924468
    30  H    5.276779   3.860718   4.719949   6.485765   5.625595
    31  H    6.292361   4.319622   4.699977   7.222908   6.858462
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600153   0.000000
    18  C    4.487455   2.486223   0.000000
    19  H    3.874077   4.941893   3.929122   0.000000
    20  H    3.435272   5.156232   4.110151   2.514481   0.000000
    21  H    2.763615   5.662215   5.381472   3.613985   1.868315
    22  H    4.871737   7.174574   6.855803   3.094717   4.468952
    23  H    5.651229   7.062293   6.337742   2.635629   4.759568
    24  H    5.829474   7.903135   6.787069   3.127884   3.597651
    25  H    5.384455   6.919236   5.431929   2.534793   2.382025
    26  H    1.095553   4.639702   5.561555   4.435349   3.894545
    27  H    5.457571   2.075191   2.093778   5.689075   6.044934
    28  H    4.522912   6.163528   6.371623   3.417248   5.302815
    29  H    7.150738   8.272698   6.630289   3.518477   4.562541
    30  H    6.098441   4.516840   2.041416   4.367780   4.526864
    31  H    6.507464   4.007561   2.048318   5.244977   5.749591
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.371100   0.000000
    23  H    5.332048   1.841186   0.000000
    24  H    4.112599   2.734705   2.898636   0.000000
    25  H    3.627519   3.901739   3.704398   1.826629   0.000000
    26  H    2.701103   4.746928   5.853297   5.874100   5.704085
    27  H    7.034474   8.373450   7.849717   8.712799   7.475316
    28  H    5.270811   2.184750   2.485396   4.648988   5.315729
    29  H    5.773432   4.242836   3.249775   2.308092   2.304680
    30  H    6.216965   7.459497   6.616703   6.723371   5.133850
    31  H    7.254478   8.253974   7.346060   7.970434   6.534291
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541890   0.000000
    28  H    4.577388   7.426848   0.000000
    29  H    7.484097   8.547216   5.597885   0.000000
    30  H    7.096367   3.563771   7.356689   5.972431   0.000000
    31  H    7.579746   2.441136   7.711034   7.230615   1.671063
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.304766   -0.991982   -0.815010
      2          8           0       -2.015720   -1.077759    2.129478
      3          8           0       -3.831294    2.041594    0.418693
      4          8           0        4.246961   -0.819564    1.047425
      5          7           0        0.072923   -1.093505   -1.072789
      6          7           0        1.774870   -2.338714   -0.135689
      7          7           0        1.002279    1.200223   -0.645813
      8          7           0        3.180536    1.105092    0.460990
      9          7           0        2.218669    3.202209   -0.234701
     10          6           0       -2.550171    0.062920    0.119758
     11          6           0       -1.193571   -0.796480   -1.681753
     12          6           0        1.022985   -0.180980   -0.595631
     13          6           0        2.081874   -0.978755   -0.031727
     14          6           0       -3.117661   -0.587409    1.384831
     15          6           0       -3.573699    1.010680   -0.516518
     16          6           0        0.576463   -2.378864   -0.740185
     17          6           0        3.241563   -0.316264    0.526315
     18          6           0        2.105897    1.795632   -0.130545
     19          1           0       -1.608640    0.619231    0.375709
     20          1           0       -1.173357    0.259102   -2.074485
     21          1           0       -1.377843   -1.546647   -2.508141
     22          1           0       -3.824691   -1.411806    1.111426
     23          1           0       -3.648233    0.196287    1.990553
     24          1           0       -4.517483    0.455565   -0.762495
     25          1           0       -3.148361    1.441699   -1.462220
     26          1           0        0.006650   -3.285152   -0.972975
     27          1           0        3.979210    1.606040    0.785241
     28          1           0       -2.342589   -1.807416    2.667060
     29          1           0       -4.470009    2.632514    0.002962
     30          1           0        1.387842    3.662066   -0.540670
     31          1           0        2.669049    3.650188    0.532092
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6166299      0.2657806      0.2239661
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.4509991674 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.138733744322     A.U. after   12 cycles
             Convg  =    0.9841D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000831175    0.000944484   -0.000406223
      2        8           0.000167740   -0.000541053    0.000247382
      3        8           0.000407069   -0.000896729   -0.000191636
      4        8           0.000301107    0.000340877   -0.000393032
      5        7           0.000146721    0.000301830   -0.000570174
      6        7          -0.000358198    0.000013073    0.000534185
      7        7           0.000044134   -0.000245111   -0.000465425
      8        7          -0.000550448    0.000880140    0.000373061
      9        7          -0.000190773    0.000583117    0.000115385
     10        6          -0.000471375   -0.000129433    0.000067914
     11        6           0.001151241   -0.000637970    0.000762382
     12        6          -0.000614681    0.000127332    0.000699870
     13        6           0.000362226   -0.000019672   -0.000574263
     14        6          -0.000810147    0.000382689   -0.000183160
     15        6           0.000000242    0.000706448   -0.000103025
     16        6          -0.000202850   -0.000043852   -0.000020782
     17        6          -0.000206061   -0.001057821    0.000390894
     18        6           0.000527964   -0.000352085    0.000029916
     19        1          -0.000207552    0.000155349   -0.000067206
     20        1           0.000097252   -0.000125265   -0.000100898
     21        1           0.000184222   -0.000095194    0.000132336
     22        1           0.000286194    0.000306217    0.000077501
     23        1           0.000367296    0.000113391   -0.000334646
     24        1           0.000197567   -0.000349261    0.000327859
     25        1          -0.000069057    0.000172647   -0.000157107
     26        1          -0.000015517    0.000006333   -0.000084068
     27        1           0.000096670   -0.000045419    0.000055945
     28        1          -0.000049632    0.000137173    0.000089997
     29        1           0.000112135   -0.000248221   -0.000080138
     30        1           0.000121771   -0.000101004   -0.000148030
     31        1           0.000005916   -0.000283010   -0.000024812
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001151241 RMS     0.000394051

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001276762 RMS     0.000214195
 Search for a local minimum.
 Step number  13 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   11   12   13
 DE= -1.23D-04 DEPred=-1.17D-04 R= 1.05D+00
 SS=  1.41D+00  RLast= 1.29D-01 DXNew= 5.0454D+00 3.8790D-01
 Trust test= 1.05D+00 RLast= 1.29D-01 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00277   0.00347   0.00800   0.01137   0.01355
     Eigenvalues ---    0.01367   0.01382   0.01502   0.01563   0.01627
     Eigenvalues ---    0.01790   0.01975   0.02032   0.02064   0.02143
     Eigenvalues ---    0.02204   0.02286   0.02355   0.02394   0.02482
     Eigenvalues ---    0.03301   0.03582   0.03968   0.04508   0.04646
     Eigenvalues ---    0.05229   0.05627   0.06218   0.06351   0.06993
     Eigenvalues ---    0.07708   0.07978   0.09008   0.11185   0.11591
     Eigenvalues ---    0.12191   0.12439   0.13976   0.14550   0.15596
     Eigenvalues ---    0.15943   0.16012   0.16053   0.16088   0.16682
     Eigenvalues ---    0.21260   0.22821   0.23900   0.24127   0.24576
     Eigenvalues ---    0.24857   0.25038   0.25076   0.25454   0.26190
     Eigenvalues ---    0.26614   0.29719   0.30276   0.31232   0.33971
     Eigenvalues ---    0.34243   0.34300   0.34336   0.35228   0.35825
     Eigenvalues ---    0.38530   0.39746   0.40141   0.41751   0.42364
     Eigenvalues ---    0.43253   0.44602   0.44765   0.45275   0.45535
     Eigenvalues ---    0.48326   0.48445   0.50961   0.52681   0.52819
     Eigenvalues ---    0.52915   0.53309   0.57745   0.59245   0.62534
     Eigenvalues ---    0.86337   0.971141000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10
 RFO step:  Lambda=-1.85713697D-05.
 DIIS coeffs:      1.03410      0.04357     -0.13378      0.05611
 Iteration  1 RMS(Cart)=  0.00901638 RMS(Int)=  0.00009544
 Iteration  2 RMS(Cart)=  0.00007346 RMS(Int)=  0.00004588
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00004588
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70359   0.00016   0.00013   0.00061   0.00074   2.70432
    R2        2.68861  -0.00128  -0.00036  -0.00192  -0.00228   2.68633
    R3        2.67863   0.00019  -0.00015  -0.00052  -0.00068   2.67795
    R4        1.82066   0.00010   0.00017   0.00037   0.00054   1.82120
    R5        2.67499   0.00124  -0.00002   0.00196   0.00193   2.67692
    R6        1.82236   0.00016   0.00015   0.00041   0.00056   1.82292
    R7        2.34181  -0.00049  -0.00028  -0.00069  -0.00098   2.34083
    R8        2.71429   0.00040   0.00045   0.00124   0.00168   2.71597
    R9        2.64764   0.00029   0.00012   0.00033   0.00043   2.64807
   R10        2.68336   0.00028   0.00012   0.00100   0.00109   2.68446
   R11        2.64193   0.00010   0.00023   0.00062   0.00089   2.64283
   R12        2.53759   0.00020  -0.00013  -0.00026  -0.00038   2.53721
   R13        2.61211   0.00037  -0.00019   0.00002  -0.00018   2.61193
   R14        2.56195  -0.00007   0.00030   0.00076   0.00105   2.56300
   R15        2.69128  -0.00064   0.00045   0.00036   0.00082   2.69210
   R16        2.66016   0.00043  -0.00015  -0.00040  -0.00054   2.65962
   R17        1.88402  -0.00004   0.00032   0.00027   0.00059   1.88461
   R18        2.67383  -0.00010  -0.00022  -0.00058  -0.00079   2.67304
   R19        1.88534   0.00019   0.00014   0.00064   0.00078   1.88612
   R20        1.88168   0.00024   0.00029   0.00082   0.00111   1.88279
   R21        2.89405   0.00004  -0.00032  -0.00018  -0.00050   2.89355
   R22        2.89733   0.00055   0.00031   0.00185   0.00220   2.89953
   R23        2.12245   0.00008  -0.00034  -0.00054  -0.00088   2.12158
   R24        2.12869   0.00015  -0.00057  -0.00022  -0.00079   2.12790
   R25        2.13767  -0.00010  -0.00048  -0.00089  -0.00137   2.13630
   R26        2.72257  -0.00021  -0.00030  -0.00029  -0.00058   2.72199
   R27        2.73533   0.00002   0.00024  -0.00064  -0.00040   2.73493
   R28        2.11639   0.00027   0.00023   0.00099   0.00125   2.11763
   R29        2.12339   0.00013  -0.00023   0.00002  -0.00020   2.12318
   R30        5.22956  -0.00009  -0.00066  -0.00718  -0.00787   5.22169
   R31        5.53585   0.00008   0.00057  -0.00074  -0.00022   5.53563
   R32        2.12069   0.00003   0.00028   0.00018   0.00055   2.12124
   R33        2.12209   0.00020  -0.00033  -0.00014  -0.00048   2.12161
   R34        2.07029  -0.00003  -0.00007  -0.00022  -0.00029   2.07001
    A1        2.01605  -0.00094   0.00024  -0.00119  -0.00095   2.01510
    A2        1.86645   0.00008  -0.00014   0.00031   0.00017   1.86662
    A3        1.85665   0.00042  -0.00015   0.00194   0.00179   1.85844
    A4        2.22385   0.00033   0.00007   0.00195   0.00226   2.22611
    A5        2.21327  -0.00001  -0.00082  -0.00130  -0.00188   2.21139
    A6        1.84349  -0.00033   0.00006  -0.00080  -0.00065   1.84285
    A7        1.83230  -0.00026   0.00001  -0.00075  -0.00073   1.83157
    A8        1.99638  -0.00020   0.00000  -0.00064  -0.00065   1.99573
    A9        2.14310   0.00010   0.00058   0.00103   0.00162   2.14471
   A10        2.04006  -0.00003  -0.00052  -0.00075  -0.00129   2.03877
   A11        2.09641  -0.00007   0.00002   0.00027   0.00027   2.09668
   A12        1.99809   0.00009  -0.00032   0.00022  -0.00012   1.99797
   A13        2.01153   0.00013  -0.00055   0.00005  -0.00051   2.01102
   A14        1.98828  -0.00015  -0.00142  -0.00157  -0.00302   1.98526
   A15        1.86521   0.00003   0.00018   0.00039   0.00059   1.86580
   A16        1.87460   0.00012  -0.00037  -0.00122  -0.00164   1.87297
   A17        1.95015  -0.00012  -0.00026  -0.00058  -0.00084   1.94930
   A18        1.93685  -0.00022  -0.00015  -0.00240  -0.00257   1.93429
   A19        1.90998   0.00015   0.00001   0.00217   0.00218   1.91216
   A20        1.92625   0.00005   0.00057   0.00147   0.00209   1.92834
   A21        1.98446   0.00033  -0.00075   0.00137   0.00062   1.98508
   A22        1.93390  -0.00018   0.00115   0.00103   0.00218   1.93608
   A23        1.79948  -0.00027   0.00029  -0.00220  -0.00191   1.79756
   A24        1.90263   0.00006  -0.00084   0.00013  -0.00071   1.90192
   A25        1.89255  -0.00002   0.00011  -0.00107  -0.00096   1.89159
   A26        1.94944   0.00006   0.00009   0.00061   0.00071   1.95015
   A27        2.25014  -0.00012  -0.00013  -0.00049  -0.00059   2.24955
   A28        1.84526   0.00014  -0.00008   0.00032   0.00019   1.84545
   A29        2.18772  -0.00003   0.00022   0.00018   0.00041   2.18812
   A30        1.92639   0.00020   0.00007   0.00046   0.00055   1.92693
   A31        2.27814  -0.00035  -0.00029  -0.00141  -0.00171   2.27643
   A32        2.07865   0.00015   0.00022   0.00095   0.00117   2.07982
   A33        1.86794   0.00020   0.00134   0.00354   0.00502   1.87295
   A34        1.94377  -0.00002  -0.00038   0.00195   0.00141   1.94518
   A35        1.90198  -0.00001   0.00025   0.00026   0.00058   1.90255
   A36        2.76861   0.00040   0.00188   0.00761   0.00945   2.77806
   A37        1.92288  -0.00004  -0.00094  -0.00352  -0.00453   1.91836
   A38        1.90085  -0.00006   0.00000  -0.00015  -0.00016   1.90070
   A39        0.91021   0.00018   0.00015   0.00211   0.00228   0.91249
   A40        1.92507  -0.00007  -0.00020  -0.00193  -0.00213   1.92294
   A41        1.33734  -0.00010   0.00047   0.00098   0.00144   1.33878
   A42        1.48728  -0.00028  -0.00215  -0.01002  -0.01212   1.47515
   A43        1.87287   0.00016   0.00044   0.00098   0.00143   1.87430
   A44        1.79211   0.00016   0.00064   0.00299   0.00363   1.79574
   A45        1.93052  -0.00008  -0.00030  -0.00130  -0.00157   1.92896
   A46        1.92387  -0.00004  -0.00025   0.00024  -0.00002   1.92385
   A47        0.81673   0.00008  -0.00065  -0.00116  -0.00182   0.81492
   A48        1.92475  -0.00005  -0.00042  -0.00119  -0.00165   1.92310
   A49        1.91123  -0.00008  -0.00017  -0.00002  -0.00019   1.91105
   A50        1.20327  -0.00015  -0.00006  -0.00174  -0.00180   1.20147
   A51        2.52846  -0.00008  -0.00058  -0.00297  -0.00355   2.52492
   A52        1.90055   0.00008   0.00068   0.00127   0.00195   1.90251
   A53        1.97670   0.00025  -0.00011   0.00090   0.00074   1.97744
   A54        2.11135  -0.00017  -0.00042  -0.00179  -0.00218   2.10917
   A55        2.19514  -0.00008   0.00052   0.00088   0.00143   2.19657
   A56        2.04811   0.00024   0.00010   0.00000   0.00007   2.04818
   A57        2.24752  -0.00019   0.00054   0.00129   0.00180   2.24932
   A58        1.98752  -0.00005  -0.00065  -0.00117  -0.00184   1.98569
   A59        2.17210   0.00002  -0.00038  -0.00014  -0.00053   2.17157
   A60        2.06405  -0.00008   0.00032  -0.00042  -0.00010   2.06394
   A61        2.04625   0.00005   0.00004   0.00030   0.00032   2.04657
   A62        1.01556   0.00004  -0.00035  -0.00082  -0.00115   1.01441
   A63        1.14938   0.00009   0.00017   0.00189   0.00207   1.15145
    D1       -2.56923  -0.00007   0.00174   0.00439   0.00612  -2.56310
    D2        1.63446   0.00011   0.00202   0.00763   0.00967   1.64413
    D3       -0.48040   0.00005   0.00173   0.00696   0.00867  -0.47173
    D4        1.39269   0.00020  -0.00889   0.00657  -0.00232   1.39037
    D5       -0.75735   0.00002  -0.00812   0.00459  -0.00353  -0.76089
    D6       -2.84535   0.00018  -0.00895   0.00462  -0.00433  -2.84968
    D7       -2.68983   0.00007   0.00308   0.01234   0.01554  -2.67429
    D8       -0.58721   0.00014   0.00256   0.01142   0.01402  -0.57319
    D9        1.54038   0.00003   0.00223   0.01044   0.01266   1.55303
   D10       -2.48188  -0.00001   0.00000  -0.00674  -0.00689  -2.48877
   D11        3.13399  -0.00005   0.00010  -0.00043  -0.00031   3.13368
   D12       -2.30574   0.00007  -0.00043  -0.00097  -0.00140  -2.30714
   D13       -1.04893  -0.00005  -0.00031  -0.00202  -0.00235  -1.05128
   D14        1.05391  -0.00003   0.00019  -0.00112  -0.00093   1.05297
   D15       -1.80305  -0.00001  -0.00089   0.00235   0.00148  -1.80157
   D16        0.36399   0.00004  -0.00057   0.00478   0.00423   0.36822
   D17        2.48985   0.00014  -0.00089   0.00496   0.00408   2.49393
   D18        1.25027  -0.00008  -0.00287  -0.00017  -0.00306   1.24721
   D19       -2.86587  -0.00003  -0.00256   0.00225  -0.00031  -2.86618
   D20       -0.74001   0.00007  -0.00287   0.00243  -0.00046  -0.74047
   D21       -0.05431  -0.00012  -0.00047  -0.00489  -0.00536  -0.05967
   D22        3.09967  -0.00013  -0.00103  -0.00512  -0.00614   3.09353
   D23       -3.12255  -0.00007   0.00125  -0.00274  -0.00150  -3.12404
   D24        0.03143  -0.00008   0.00069  -0.00297  -0.00227   0.02916
   D25       -3.10256   0.00012   0.00105   0.00583   0.00687  -3.09569
   D26        0.03801   0.00007   0.00149   0.00311   0.00459   0.04260
   D27       -0.03374   0.00009  -0.00060   0.00387   0.00328  -0.03046
   D28        3.10683   0.00004  -0.00016   0.00115   0.00100   3.10783
   D29        0.00108   0.00002   0.00025   0.00097   0.00122   0.00230
   D30       -3.13883   0.00002  -0.00029  -0.00050  -0.00078  -3.13961
   D31        0.02017  -0.00007   0.00022  -0.00298  -0.00277   0.01740
   D32       -3.12034  -0.00001  -0.00025  -0.00011  -0.00035  -3.12070
   D33       -3.10423   0.00002  -0.00063   0.00019  -0.00045  -3.10468
   D34        0.02274   0.00002   0.00002   0.00045   0.00046   0.02321
   D35       -0.04099   0.00001   0.00033   0.00121   0.00154  -0.03945
   D36        3.05650  -0.00016  -0.00024  -0.00603  -0.00627   3.05023
   D37        3.11835  -0.00009   0.00140  -0.00500  -0.00360   3.11475
   D38       -0.03196   0.00014  -0.00066   0.00815   0.00749  -0.02447
   D39        0.06816  -0.00015   0.00056  -0.01197  -0.01141   0.05674
   D40       -3.08215   0.00008  -0.00151   0.00118  -0.00033  -3.08248
   D41        0.04911  -0.00009   0.00003  -0.00594  -0.00591   0.04319
   D42       -3.04879   0.00008   0.00059   0.00126   0.00184  -3.04695
   D43        3.09645  -0.00003   0.00087   0.00120   0.00208   3.09852
   D44       -0.00145   0.00015   0.00143   0.00840   0.00983   0.00838
   D45        0.18278   0.00004   0.00098   0.00107   0.00205   0.18482
   D46       -2.99972  -0.00012   0.00044  -0.00566  -0.00522  -3.00494
   D47        2.53934   0.00006  -0.00230  -0.00109  -0.00338   2.53596
   D48       -0.64316  -0.00010  -0.00284  -0.00782  -0.01065  -0.65381
   D49        1.42809   0.00005   0.00257   0.01273   0.01515   1.44324
   D50       -0.68779  -0.00003   0.00275   0.01023   0.01299  -0.67480
   D51       -2.80138   0.00012   0.00359   0.01490   0.01850  -2.78287
   D52       -1.61808  -0.00010   0.00060   0.00206   0.00274  -1.61535
   D53       -2.81639   0.00009   0.00215   0.01022   0.01217  -2.80422
   D54        1.35092   0.00001   0.00233   0.00772   0.01001   1.36093
   D55       -0.76267   0.00016   0.00317   0.01238   0.01553  -0.74714
   D56        0.42062  -0.00006   0.00018  -0.00045  -0.00024   0.42038
   D57       -0.68643   0.00010   0.00277   0.01196   0.01457  -0.67186
   D58       -2.80231   0.00002   0.00295   0.00946   0.01241  -2.78990
   D59        1.36729   0.00017   0.00379   0.01412   0.01793   1.38521
   D60        2.55058  -0.00005   0.00080   0.00129   0.00216   2.55274
   D61        3.12531   0.00004  -0.00061  -0.00117  -0.00178   3.12353
   D62        1.53175  -0.00005  -0.00091  -0.00412  -0.00502   1.52673
   D63        1.02139   0.00006  -0.00027   0.00050   0.00020   1.02159
   D64       -1.06969   0.00005  -0.00074  -0.00033  -0.00107  -1.07076
   D65        1.09238   0.00006  -0.00052   0.00037  -0.00016   1.09222
   D66       -0.50118  -0.00003  -0.00082  -0.00258  -0.00340  -0.50458
   D67       -1.01154   0.00008  -0.00018   0.00203   0.00182  -1.00972
   D68       -3.10262   0.00006  -0.00066   0.00121   0.00056  -3.10206
   D69       -1.02806  -0.00001  -0.00082  -0.00177  -0.00260  -1.03066
   D70       -2.62162  -0.00010  -0.00112  -0.00472  -0.00584  -2.62746
   D71       -3.13198   0.00001  -0.00048  -0.00010  -0.00061  -3.13260
   D72        1.06012   0.00000  -0.00095  -0.00092  -0.00188   1.05824
   D73       -0.02126   0.00003  -0.00061   0.00132   0.00072  -0.02054
   D74        3.11887   0.00003  -0.00015   0.00260   0.00246   3.12133
   D75        3.13215   0.00003  -0.00113   0.00112  -0.00001   3.13214
   D76       -0.01091   0.00003  -0.00067   0.00239   0.00172  -0.00918
   D77        0.00231   0.00016  -0.00084   0.01019   0.00934   0.01166
   D78       -3.12935  -0.00011   0.00149  -0.00478  -0.00329  -3.13264
   D79       -3.13748   0.00016  -0.00141   0.00861   0.00720  -3.13027
   D80        0.01404  -0.00011   0.00092  -0.00635  -0.00543   0.00861
   D81       -2.66587  -0.00037  -0.00138  -0.00603  -0.00740  -2.67327
   D82       -0.59589  -0.00016  -0.00057  -0.00266  -0.00318  -0.59908
   D83        1.50316  -0.00030  -0.00131  -0.00635  -0.00762   1.49554
   D84        0.11272   0.00003   0.00082   0.00376   0.00458   0.11729
   D85       -0.86022   0.00011   0.00369   0.02432   0.02816  -0.83205
   D86       -0.60754  -0.00005  -0.00026   0.00027  -0.00001  -0.60755
   D87       -2.86464   0.00006   0.00197   0.00900   0.01093  -2.85370
   D88        1.46041   0.00004   0.00164   0.00829   0.00989   1.47030
   D89       -0.97274  -0.00008   0.00161   0.00727   0.00889  -0.96386
   D90        0.80658   0.00000   0.00161   0.00585   0.00747   0.81405
   D91       -2.84825   0.00007   0.00215   0.00987   0.01200  -2.83625
   D92        1.80833   0.00013   0.00082   0.00916   0.00999   1.81832
   D93       -1.56831  -0.00011  -0.00003   0.00041   0.00038  -1.56793
   D94        0.50066   0.00001   0.00006   0.00006   0.00013   0.50080
   D95        0.10919   0.00004   0.00078   0.00364   0.00440   0.11359
   D96        2.59819  -0.00007   0.00002   0.00011   0.00012   2.59831
         Item               Value     Threshold  Converged?
 Maximum Force            0.001277     0.000450     NO 
 RMS     Force            0.000214     0.000300     YES
 Maximum Displacement     0.039513     0.001800     NO 
 RMS     Displacement     0.009054     0.001200     NO 
 Predicted change in Energy=-3.605291D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.408250    1.409461    0.108682
      2          8           0        2.321789   -0.481851    2.402455
      3          8           0        4.258599   -1.518282   -0.927312
      4          8           0       -3.950827   -0.619966    1.468109
      5          7           0        0.017011    1.400141   -0.005908
      6          7           0       -1.695016    1.553633    1.535132
      7          7           0       -0.705053   -0.706685   -1.166050
      8          7           0       -2.792965   -1.580621   -0.241269
      9          7           0       -1.740103   -2.609191   -2.148844
     10          6           0        2.799376    0.033096    0.132885
     11          6           0        1.255377    1.703471   -0.669284
     12          6           0       -0.823972    0.301489   -0.228045
     13          6           0       -1.891372    0.426350    0.731052
     14          6           0        3.399398   -0.234951    1.515889
     15          6           0        3.852585   -0.161695   -0.965791
     16          6           0       -0.554550    2.103319    1.088090
     17          6           0       -2.951534   -0.558827    0.738667
     18          6           0       -1.719135   -1.607184   -1.150657
     19          1           0        1.924463   -0.649862   -0.036012
     20          1           0        1.285629    1.159425   -1.654708
     21          1           0        1.320777    2.823587   -0.807307
     22          1           0        4.007502    0.646698    1.845521
     23          1           0        4.045474   -1.152495    1.460724
     24          1           0        4.728944    0.516560   -0.786895
     25          1           0        3.401009    0.080174   -1.964816
     26          1           0       -0.072100    2.999266    1.493580
     27          1           0       -3.524776   -2.254558   -0.310948
     28          1           0        2.620230   -0.231612    3.283990
     29          1           0        4.914052   -1.627705   -1.626566
     30          1           0       -0.905077   -2.669035   -2.692291
     31          1           0       -2.091886   -3.493849   -1.855073
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.974211   0.000000
     3  O    3.615073   3.989081   0.000000
     4  O    6.812083   6.343326   8.598819   0.000000
     5  N    2.394001   3.828068   5.230415   4.690127   0.000000
     6  N    4.346532   4.585866   7.137634   3.133322   2.308550
     7  N    3.974376   4.684714   5.035228   4.181072   2.511178
     8  N    6.009633   5.861508   7.085132   2.277164   4.103206
     9  N    6.201195   6.460562   6.218251   4.682592   4.873845
    10  C    1.431065   2.375754   2.379101   6.911914   3.103165
    11  C    1.421544   3.917709   4.411985   6.088626   1.437229
    12  C    3.433401   4.174801   5.443627   3.674676   1.401296
    13  C    4.454279   4.622676   6.659873   2.424745   2.265679
    14  C    2.380482   1.417110   2.890397   7.360457   4.053386
    15  C    2.389378   3.713612   1.416565   8.187009   4.251157
    16  C    3.196695   4.084603   6.351711   4.369828   1.420553
    17  C    5.744416   5.530103   7.462041   1.238713   3.633759
    18  C    5.265110   5.497276   5.982566   3.579522   3.656316
    19  H    2.120330   2.476332   2.645139   6.064842   2.800320
    20  H    2.105312   4.497553   4.066665   6.351275   2.094248
    21  H    2.005339   4.714925   5.243761   6.695176   2.090035
    22  H    2.481134   2.103670   3.526867   8.067335   4.463126
    23  H    3.327482   2.075503   2.425271   8.014017   4.989536
    24  H    2.642905   4.118637   2.093209   9.039644   4.857259
    25  H    2.655555   4.533613   2.089722   8.143996   4.126873
    26  H    3.255389   4.321450   6.709986   5.305093   2.193994
    27  H    6.985837   6.684861   7.842380   2.453254   5.098443
    28  H    3.580592   0.963738   4.698387   6.828400   4.501422
    29  H    4.302849   4.926035   0.964649   9.443444   5.981254
    30  H    5.954638   6.415050   5.577000   5.548351   4.962367
    31  H    6.939020   6.832218   6.715077   4.770577   5.640743
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658612   0.000000
     8  N    3.766250   2.445069   0.000000
     9  N    5.559030   2.378391   2.409423   0.000000
    10  C    4.947514   3.809925   5.832526   5.726678   0.000000
    11  C    3.686017   3.146254   5.230443   5.455370   2.411962
    12  C    2.331389   1.382176   2.723866   3.605666   3.651159
    13  C    1.398523   2.508010   2.405455   4.187027   4.745057
    14  C    5.399302   4.925632   6.576001   6.744017   1.531201
    15  C    6.322408   4.594473   6.833858   6.218361   1.534366
    16  C    1.342634   3.605539   4.510999   5.838752   4.055497
    17  C    2.583733   2.948981   1.424599   3.742897   5.812943
    18  C    4.147867   1.356281   1.407409   1.414510   4.975434
    19  H    4.519349   2.862615   4.812751   4.661767   1.122689
    20  H    4.383460   2.771997   5.112787   4.858158   2.599141
    21  H    4.024278   4.086013   6.053125   6.378384   3.295005
    22  H    5.782525   5.754075   7.453992   7.719504   2.183850
    23  H    6.346802   5.446668   7.060051   6.973080   2.172911
    24  H    6.909022   5.582867   7.827834   7.312578   2.191566
    25  H    6.355328   4.256397   6.640344   5.804962   2.182780
    26  H    2.173808   4.605251   5.602515   6.892335   4.346842
    27  H    4.610677   3.328355   0.997293   2.586249   6.739825
    28  H    4.986678   5.575487   6.599239   7.360780   3.167275
    29  H    7.987304   5.712678   7.830669   6.746397   3.213375
    30  H    6.027108   2.494041   3.279676   0.998090   5.385731
    31  H    6.093280   3.188470   2.599291   0.996329   6.349469
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546358   0.000000
    13  C    3.673419   1.440416   0.000000
    14  C    3.623435   4.600645   5.389391   0.000000
    15  C    3.211269   4.756995   6.018149   2.523782   0.000000
    16  C    2.554227   2.247529   2.174119   4.613483   5.363912
    17  C    4.979801   2.490220   1.447265   6.406505   7.025591
    18  C    4.476592   2.301209   2.775924   5.932358   5.759139
    19  H    2.527229   2.914763   4.038219   2.180822   2.195553
    20  H    1.126038   2.687348   4.040122   4.057707   2.968034
    21  H    1.130481   3.361022   4.293157   4.367214   3.917535
    22  H    3.874946   5.268965   6.007271   1.120604   2.929330
    23  H    4.525274   5.355139   6.186381   1.123541   2.628091
    24  H    3.672635   5.585109   6.792708   2.763200   1.122514
    25  H    2.986174   4.573382   5.949524   3.494941   1.122708
    26  H    2.849432   3.287447   3.242082   4.744677   5.607435
    27  H    6.216451   3.719488   3.307724   7.440452   7.696385
    28  H    4.608226   4.947840   5.225415   1.932174   4.425407
    29  H    5.039744   6.213097   7.489412   3.756190   1.926791
    30  H    5.280050   3.860453   4.719477   6.493231   5.648266
    31  H    6.294632   4.319655   4.700660   7.220665   6.872467
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599256   0.000000
    18  C    4.487323   2.487449   0.000000
    19  H    3.871578   4.937991   3.928703   0.000000
    20  H    3.435132   5.160832   4.115435   2.510339   0.000000
    21  H    2.761913   5.664221   5.384300   3.608903   1.867822
    22  H    4.848481   7.148888   6.844811   3.091972   4.463528
    23  H    5.647955   7.059173   6.344822   2.644153   4.761053
    24  H    5.826549   7.904020   6.798554   3.128814   3.608710
    25  H    5.390714   6.933393   5.452147   2.536420   2.394949
    26  H    1.095401   4.639080   5.560944   4.431936   3.891036
    27  H    5.456247   2.075043   2.093930   5.687252   6.049873
    28  H    4.511442   6.134353   6.355186   3.417813   5.301592
    29  H    7.155103   8.282769   6.650269   3.524724   4.575406
    30  H    6.098320   4.518013   2.041288   4.374834   4.531322
    31  H    6.507987   4.010092   2.048085   5.246742   5.753322
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.358307   0.000000
    23  H    5.327022   1.840273   0.000000
    24  H    4.115627   2.732586   2.881782   0.000000
    25  H    3.632287   3.899674   3.697179   1.827934   0.000000
    26  H    2.695376   4.722456   5.847445   5.866380   5.704743
    27  H    7.036569   8.354810   7.852518   8.719490   7.493514
    28  H    5.268922   2.182922   2.490712   4.645271   5.315712
    29  H    5.778998   4.248544   3.242161   2.310236   2.306635
    30  H    6.219042   7.464533   6.637423   6.746906   5.160402
    31  H    7.256313   8.248700   7.358235   7.984241   6.554203
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540639   0.000000
    28  H    4.570862   7.401148   0.000000
    29  H    7.483708   8.563738   5.596808   0.000000
    30  H    7.095422   3.564465   7.354234   6.006863   0.000000
    31  H    7.579812   2.444042   7.697805   7.253817   1.670259
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.305354   -0.991019   -0.818927
      2          8           0       -2.002261   -1.061494    2.138960
      3          8           0       -3.843010    2.034916    0.425293
      4          8           0        4.242669   -0.823220    1.051824
      5          7           0        0.072527   -1.090154   -1.077955
      6          7           0        1.770017   -2.338431   -0.134698
      7          7           0        1.004954    1.201946   -0.650313
      8          7           0        3.180409    1.102516    0.461384
      9          7           0        2.228283    3.200611   -0.243438
     10          6           0       -2.548410    0.062608    0.118484
     11          6           0       -1.195852   -0.793982   -1.685512
     12          6           0        1.023412   -0.179149   -0.598873
     13          6           0        2.078649   -0.978341   -0.030924
     14          6           0       -3.106465   -0.589590    1.386469
     15          6           0       -3.583164    1.004396   -0.511278
     16          6           0        0.574506   -2.376565   -0.744587
     17          6           0        3.237161   -0.319154    0.532900
     18          6           0        2.108741    1.795582   -0.131903
     19          1           0       -1.607392    0.622353    0.366686
     20          1           0       -1.175620    0.260632   -2.079645
     21          1           0       -1.380463   -1.545437   -2.509662
     22          1           0       -3.802024   -1.424215    1.111965
     23          1           0       -3.652181    0.188331    1.985948
     24          1           0       -4.525046    0.441807   -0.748740
     25          1           0       -3.167111    1.437700   -1.459762
     26          1           0        0.002938   -3.280859   -0.980099
     27          1           0        3.978909    1.601691    0.789736
     28          1           0       -2.318999   -1.801688    2.668660
     29          1           0       -4.488342    2.622202    0.013965
     30          1           0        1.400294    3.662615   -0.555160
     31          1           0        2.673887    3.651174    0.525394
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6165984      0.2655250      0.2241079
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.3998555740 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.138769386506     A.U. after   12 cycles
             Convg  =    0.7881D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000248487    0.000150793    0.000041116
      2        8           0.000116979   -0.000452435    0.000035430
      3        8          -0.000064452   -0.000127601   -0.000092526
      4        8          -0.000029471    0.000035989    0.000481596
      5        7           0.000085132    0.000630193   -0.000476658
      6        7          -0.000306304   -0.000079393    0.000010231
      7        7          -0.000276463   -0.000633291   -0.000317451
      8        7          -0.000752370    0.000148100    0.001008887
      9        7           0.000105664   -0.000525975   -0.000053754
     10        6           0.000115566   -0.000376123   -0.000219098
     11        6          -0.000328837   -0.000495035    0.000815946
     12        6           0.000089138    0.000208992    0.000707215
     13        6           0.000338406    0.000146148    0.000324635
     14        6           0.000000282    0.000966008   -0.000105796
     15        6           0.000128465   -0.000017354    0.000227657
     16        6           0.000361199   -0.000334414   -0.000080084
     17        6           0.000009607   -0.000499190   -0.001588339
     18        6           0.000459767    0.000908568   -0.000098848
     19        1          -0.000172250   -0.000119388   -0.000119765
     20        1           0.000199724   -0.000317670   -0.000243184
     21        1           0.000020998    0.000502138   -0.000159581
     22        1           0.000092923    0.000064841    0.000317105
     23        1           0.000214649   -0.000119805   -0.000214735
     24        1          -0.000011426   -0.000407745    0.000162735
     25        1          -0.000025484    0.000180098   -0.000163840
     26        1          -0.000101952    0.000132388    0.000031397
     27        1           0.000292262    0.000078542   -0.000047840
     28        1          -0.000110597    0.000112070   -0.000143561
     29        1          -0.000155928    0.000108204    0.000083271
     30        1          -0.000037630    0.000056966   -0.000044876
     31        1          -0.000009109    0.000075379   -0.000077285
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001588339 RMS     0.000360844

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000760421 RMS     0.000145437
 Search for a local minimum.
 Step number  14 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14
 DE= -3.56D-05 DEPred=-3.61D-05 R= 9.89D-01
 SS=  1.41D+00  RLast= 7.70D-02 DXNew= 5.0454D+00 2.3087D-01
 Trust test= 9.89D-01 RLast= 7.70D-02 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00233   0.00339   0.00632   0.01068   0.01319
     Eigenvalues ---    0.01367   0.01382   0.01538   0.01574   0.01628
     Eigenvalues ---    0.01882   0.01975   0.02024   0.02111   0.02178
     Eigenvalues ---    0.02201   0.02299   0.02373   0.02394   0.02778
     Eigenvalues ---    0.03288   0.03548   0.03994   0.04507   0.04631
     Eigenvalues ---    0.05373   0.05635   0.06206   0.06492   0.06983
     Eigenvalues ---    0.07761   0.08094   0.08965   0.11300   0.11484
     Eigenvalues ---    0.12391   0.12460   0.14424   0.14787   0.15685
     Eigenvalues ---    0.15975   0.16031   0.16057   0.16164   0.16851
     Eigenvalues ---    0.21197   0.23721   0.24039   0.24174   0.24490
     Eigenvalues ---    0.24961   0.25043   0.25095   0.25276   0.26311
     Eigenvalues ---    0.26627   0.29776   0.30340   0.31184   0.33994
     Eigenvalues ---    0.34253   0.34322   0.34608   0.35658   0.35969
     Eigenvalues ---    0.38272   0.39735   0.40513   0.41850   0.42310
     Eigenvalues ---    0.43856   0.44511   0.45230   0.45357   0.46617
     Eigenvalues ---    0.48155   0.48758   0.50913   0.52768   0.52913
     Eigenvalues ---    0.53265   0.53899   0.57713   0.59855   0.62343
     Eigenvalues ---    0.86651   0.976891000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-9.34669572D-06.
 DIIS coeffs:      1.01428      0.13400     -0.15875     -0.01153      0.02199
 Iteration  1 RMS(Cart)=  0.02432650 RMS(Int)=  0.00020392
 Iteration  2 RMS(Cart)=  0.00025236 RMS(Int)=  0.00002983
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00002983
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70432   0.00021   0.00013   0.00094   0.00107   2.70539
    R2        2.68633  -0.00019   0.00012  -0.00137  -0.00125   2.68508
    R3        2.67795  -0.00001  -0.00035  -0.00016  -0.00051   2.67744
    R4        1.82120  -0.00014   0.00022   0.00002   0.00024   1.82144
    R5        2.67692  -0.00004  -0.00039   0.00123   0.00084   2.67776
    R6        1.82292  -0.00018   0.00016   0.00000   0.00016   1.82308
    R7        2.34083   0.00031  -0.00028  -0.00014  -0.00042   2.34041
    R8        2.71597  -0.00037   0.00026  -0.00007   0.00019   2.71616
    R9        2.64807  -0.00003   0.00011  -0.00008   0.00002   2.64808
   R10        2.68446  -0.00006   0.00012   0.00023   0.00033   2.68479
   R11        2.64283  -0.00014   0.00035  -0.00005   0.00032   2.64314
   R12        2.53721   0.00022  -0.00009   0.00012   0.00004   2.53725
   R13        2.61193   0.00041  -0.00015   0.00052   0.00037   2.61230
   R14        2.56300  -0.00040   0.00038  -0.00013   0.00025   2.56325
   R15        2.69210  -0.00076   0.00042  -0.00092  -0.00049   2.69161
   R16        2.65962   0.00041  -0.00022   0.00059   0.00037   2.65999
   R17        1.88461  -0.00026   0.00035  -0.00019   0.00015   1.88476
   R18        2.67304   0.00040  -0.00074   0.00054  -0.00020   2.67284
   R19        1.88612  -0.00001   0.00013   0.00039   0.00051   1.88663
   R20        1.88279  -0.00009   0.00029   0.00035   0.00064   1.88343
   R21        2.89355  -0.00001  -0.00071   0.00039  -0.00030   2.89325
   R22        2.89953  -0.00010  -0.00036   0.00119   0.00085   2.90038
   R23        2.12158   0.00022  -0.00037   0.00013  -0.00024   2.12134
   R24        2.12790   0.00037  -0.00056   0.00060   0.00004   2.12795
   R25        2.13630   0.00052  -0.00056   0.00057   0.00001   2.13631
   R26        2.72199  -0.00019  -0.00041  -0.00048  -0.00089   2.72110
   R27        2.73493   0.00018   0.00052  -0.00010   0.00042   2.73535
   R28        2.11763   0.00010   0.00043   0.00039   0.00085   2.11848
   R29        2.12318   0.00023  -0.00025   0.00041   0.00015   2.12334
   R30        5.22169  -0.00024  -0.00178  -0.00679  -0.00859   5.21310
   R31        5.53563   0.00008  -0.00189   0.00234   0.00042   5.53605
   R32        2.12124   0.00000   0.00011  -0.00002   0.00016   2.12140
   R33        2.12161   0.00019  -0.00040   0.00024  -0.00016   2.12145
   R34        2.07001   0.00008  -0.00010   0.00001  -0.00009   2.06991
    A1        2.01510  -0.00033   0.00064  -0.00162  -0.00098   2.01412
    A2        1.86662   0.00003  -0.00039   0.00054   0.00014   1.86677
    A3        1.85844  -0.00018  -0.00060   0.00054  -0.00006   1.85838
    A4        2.22611  -0.00010   0.00042   0.00069   0.00123   2.22734
    A5        2.21139   0.00021  -0.00089  -0.00019  -0.00097   2.21042
    A6        1.84285  -0.00012   0.00011  -0.00063  -0.00047   1.84238
    A7        1.83157  -0.00009  -0.00005  -0.00048  -0.00052   1.83105
    A8        1.99573  -0.00001  -0.00012  -0.00016  -0.00029   1.99544
    A9        2.14471  -0.00017   0.00066  -0.00008   0.00058   2.14529
   A10        2.03877   0.00022  -0.00037   0.00046   0.00007   2.03883
   A11        2.09668  -0.00005  -0.00007  -0.00013  -0.00023   2.09645
   A12        1.99797   0.00000   0.00051   0.00009   0.00060   1.99858
   A13        2.01102   0.00009   0.00037   0.00030   0.00068   2.01170
   A14        1.98526   0.00001  -0.00067  -0.00076  -0.00142   1.98384
   A15        1.86580  -0.00005   0.00028   0.00042   0.00071   1.86651
   A16        1.87297   0.00006  -0.00087  -0.00010  -0.00100   1.87196
   A17        1.94930  -0.00003   0.00008  -0.00079  -0.00071   1.94860
   A18        1.93429  -0.00008  -0.00033  -0.00159  -0.00193   1.93235
   A19        1.91216   0.00013   0.00028   0.00147   0.00174   1.91389
   A20        1.92834  -0.00004   0.00054   0.00050   0.00108   1.92942
   A21        1.98508   0.00018  -0.00057   0.00020  -0.00037   1.98471
   A22        1.93608  -0.00034   0.00141  -0.00147  -0.00007   1.93601
   A23        1.79756   0.00008   0.00103   0.00011   0.00113   1.79870
   A24        1.90192   0.00013  -0.00107   0.00031  -0.00077   1.90115
   A25        1.89159  -0.00007  -0.00066   0.00027  -0.00039   1.89120
   A26        1.95015   0.00001  -0.00006   0.00064   0.00057   1.95072
   A27        2.24955   0.00002  -0.00018  -0.00019  -0.00035   2.24920
   A28        1.84545   0.00012  -0.00008   0.00039   0.00029   1.84574
   A29        2.18812  -0.00014   0.00026  -0.00021   0.00006   2.18818
   A30        1.92693   0.00004   0.00012   0.00019   0.00032   1.92725
   A31        2.27643   0.00002  -0.00042  -0.00052  -0.00095   2.27548
   A32        2.07982  -0.00006   0.00030   0.00033   0.00063   2.08045
   A33        1.87295  -0.00006   0.00134   0.00123   0.00266   1.87562
   A34        1.94518  -0.00003  -0.00020   0.00200   0.00169   1.94687
   A35        1.90255   0.00007   0.00035  -0.00071  -0.00031   1.90225
   A36        2.77806   0.00002   0.00177   0.00528   0.00702   2.78508
   A37        1.91836   0.00016  -0.00122  -0.00077  -0.00203   1.91632
   A38        1.90070  -0.00009   0.00006  -0.00006   0.00000   1.90069
   A39        0.91249   0.00007   0.00028   0.00238   0.00268   0.91517
   A40        1.92294  -0.00006  -0.00027  -0.00164  -0.00192   1.92102
   A41        1.33878   0.00011  -0.00046   0.00237   0.00190   1.34067
   A42        1.47515  -0.00014  -0.00157  -0.00793  -0.00947   1.46569
   A43        1.87430  -0.00007   0.00011  -0.00023  -0.00011   1.87419
   A44        1.79574   0.00002   0.00010   0.00432   0.00442   1.80017
   A45        1.92896   0.00007  -0.00048  -0.00049  -0.00096   1.92800
   A46        1.92385   0.00000  -0.00020  -0.00021  -0.00042   1.92344
   A47        0.81492   0.00007  -0.00015  -0.00078  -0.00093   0.81398
   A48        1.92310   0.00006  -0.00027   0.00012  -0.00019   1.92291
   A49        1.91105  -0.00003  -0.00016   0.00069   0.00054   1.91159
   A50        1.20147  -0.00002  -0.00036  -0.00160  -0.00196   1.19951
   A51        2.52492  -0.00002  -0.00004  -0.00361  -0.00365   2.52127
   A52        1.90251  -0.00002   0.00098   0.00014   0.00112   1.90362
   A53        1.97744   0.00003  -0.00013   0.00049   0.00033   1.97777
   A54        2.10917   0.00009  -0.00051  -0.00030  -0.00079   2.10839
   A55        2.19657  -0.00013   0.00063  -0.00019   0.00046   2.19703
   A56        2.04818   0.00016   0.00027   0.00064   0.00090   2.04908
   A57        2.24932  -0.00042   0.00053  -0.00065  -0.00014   2.24918
   A58        1.98569   0.00026  -0.00081   0.00003  -0.00078   1.98491
   A59        2.17157   0.00013  -0.00028   0.00009  -0.00019   2.17138
   A60        2.06394  -0.00006   0.00043  -0.00016   0.00027   2.06421
   A61        2.04657  -0.00007  -0.00011   0.00006  -0.00005   2.04652
   A62        1.01441  -0.00013   0.00019  -0.00164  -0.00143   1.01298
   A63        1.15145   0.00000   0.00010   0.00230   0.00241   1.15386
    D1       -2.56310  -0.00006   0.00029   0.00555   0.00583  -2.55727
    D2        1.64413   0.00003   0.00098   0.00725   0.00824   1.65237
    D3       -0.47173   0.00005   0.00084   0.00716   0.00800  -0.46373
    D4        1.39037   0.00018   0.00356   0.01049   0.01405   1.40442
    D5       -0.76089   0.00013   0.00430   0.01108   0.01539  -0.74550
    D6       -2.84968   0.00023   0.00312   0.01098   0.01410  -2.83558
    D7       -2.67429   0.00005   0.00104   0.01217   0.01330  -2.66099
    D8       -0.57319   0.00018   0.00028   0.01319   0.01351  -0.55968
    D9        1.55303   0.00014   0.00005   0.01194   0.01199   1.56502
   D10       -2.48877  -0.00008  -0.00002  -0.00726  -0.00739  -2.49616
   D11        3.13368  -0.00007   0.00006  -0.00167  -0.00160   3.13208
   D12       -2.30714   0.00000  -0.00008  -0.00156  -0.00163  -2.30877
   D13       -1.05128  -0.00001  -0.00049  -0.00196  -0.00245  -1.05373
   D14        1.05297   0.00001   0.00029  -0.00224  -0.00195   1.05102
   D15       -1.80157   0.00020   0.00256   0.01204   0.01461  -1.78696
   D16        0.36822   0.00000   0.00317   0.01050   0.01367   0.38189
   D17        2.49393   0.00005   0.00203   0.01163   0.01366   2.50760
   D18        1.24721   0.00010   0.00138   0.00987   0.01124   1.25846
   D19       -2.86618  -0.00011   0.00199   0.00832   0.01030  -2.85588
   D20       -0.74047  -0.00006   0.00085   0.00946   0.01030  -0.73017
   D21       -0.05967  -0.00006  -0.00021  -0.00150  -0.00171  -0.06138
   D22        3.09353   0.00000  -0.00055  -0.00078  -0.00134   3.09220
   D23       -3.12404   0.00001   0.00082   0.00030   0.00113  -3.12292
   D24        0.02916   0.00007   0.00048   0.00103   0.00151   0.03066
   D25       -3.09569   0.00001   0.00034   0.00119   0.00152  -3.09417
   D26        0.04260   0.00011   0.00128   0.00246   0.00373   0.04633
   D27       -0.03046  -0.00008  -0.00062  -0.00054  -0.00115  -0.03161
   D28        3.10783   0.00002   0.00033   0.00073   0.00106   3.10889
   D29        0.00230  -0.00001  -0.00014   0.00089   0.00076   0.00305
   D30       -3.13961   0.00002  -0.00075   0.00054  -0.00021  -3.13982
   D31        0.01740   0.00006   0.00047  -0.00021   0.00025   0.01765
   D32       -3.12070  -0.00005  -0.00053  -0.00156  -0.00209  -3.12279
   D33       -3.10468   0.00001  -0.00057  -0.00119  -0.00177  -3.10645
   D34        0.02321  -0.00005  -0.00017  -0.00205  -0.00222   0.02099
   D35       -0.03945   0.00002   0.00039   0.00162   0.00200  -0.03745
   D36        3.05023   0.00013   0.00122   0.00140   0.00262   3.05285
   D37        3.11475   0.00010   0.00078   0.00433   0.00511   3.11986
   D38       -0.02447  -0.00013   0.00017  -0.00332  -0.00316  -0.02763
   D39        0.05674   0.00010  -0.00171   0.00089  -0.00082   0.05593
   D40       -3.08248  -0.00013  -0.00232  -0.00676  -0.00908  -3.09156
   D41        0.04319   0.00008  -0.00039   0.00115   0.00076   0.04395
   D42       -3.04695  -0.00003  -0.00124   0.00137   0.00013  -3.04682
   D43        3.09852   0.00009   0.00216   0.00473   0.00689   3.10541
   D44        0.00838  -0.00002   0.00131   0.00495   0.00626   0.01464
   D45        0.18482  -0.00012  -0.00026  -0.00359  -0.00385   0.18098
   D46       -3.00494  -0.00002   0.00051  -0.00379  -0.00328  -3.00822
   D47        2.53596  -0.00001  -0.00029  -0.00435  -0.00464   2.53132
   D48       -0.65381   0.00009   0.00048  -0.00455  -0.00407  -0.65788
   D49        1.44324   0.00002   0.00216   0.00878   0.01083   1.45406
   D50       -0.67480   0.00001   0.00227   0.00605   0.00833  -0.66647
   D51       -2.78287   0.00003   0.00333   0.00859   0.01193  -2.77094
   D52       -1.61535  -0.00004   0.00121  -0.00114   0.00012  -1.61522
   D53       -2.80422   0.00003   0.00110   0.00806   0.00901  -2.79521
   D54        1.36093   0.00001   0.00121   0.00533   0.00652   1.36745
   D55       -0.74714   0.00004   0.00227   0.00787   0.01012  -0.73703
   D56        0.42038  -0.00004   0.00015  -0.00186  -0.00169   0.41869
   D57       -0.67186   0.00002   0.00174   0.00864   0.01026  -0.66160
   D58       -2.78990   0.00000   0.00186   0.00591   0.00777  -2.78213
   D59        1.38521   0.00003   0.00292   0.00844   0.01137   1.39658
   D60        2.55274  -0.00005   0.00079  -0.00129  -0.00044   2.55230
   D61        3.12353   0.00009  -0.00113   0.00459   0.00345   3.12698
   D62        1.52673  -0.00002  -0.00113  -0.00146  -0.00260   1.52413
   D63        1.02159   0.00002  -0.00046   0.00527   0.00479   1.02638
   D64       -1.07076   0.00004  -0.00140   0.00459   0.00319  -1.06756
   D65        1.09222   0.00016  -0.00077   0.00500   0.00422   1.09644
   D66       -0.50458   0.00005  -0.00077  -0.00106  -0.00183  -0.50641
   D67       -1.00972   0.00009  -0.00009   0.00567   0.00556  -1.00416
   D68       -3.10206   0.00010  -0.00104   0.00500   0.00396  -3.09810
   D69       -1.03066   0.00007  -0.00126   0.00387   0.00260  -1.02807
   D70       -2.62746  -0.00004  -0.00126  -0.00218  -0.00345  -2.63091
   D71       -3.13260   0.00000  -0.00059   0.00454   0.00393  -3.12866
   D72        1.05824   0.00001  -0.00153   0.00387   0.00234   1.06057
   D73       -0.02054  -0.00004  -0.00023  -0.00124  -0.00147  -0.02200
   D74        3.12133  -0.00007   0.00030  -0.00093  -0.00062   3.12070
   D75        3.13214   0.00001  -0.00055  -0.00055  -0.00110   3.13104
   D76       -0.00918  -0.00002  -0.00002  -0.00024  -0.00026  -0.00944
   D77        0.01166  -0.00019  -0.00002  -0.00553  -0.00555   0.00611
   D78       -3.13264   0.00007   0.00067   0.00321   0.00388  -3.12877
   D79       -3.13027  -0.00015  -0.00068  -0.00591  -0.00659  -3.13686
   D80        0.00861   0.00011   0.00001   0.00283   0.00284   0.01145
   D81       -2.67327  -0.00005  -0.00110  -0.00417  -0.00525  -2.67852
   D82       -0.59908  -0.00005  -0.00034  -0.00188  -0.00219  -0.60127
   D83        1.49554  -0.00008  -0.00123  -0.00348  -0.00468   1.49086
   D84        0.11729   0.00001   0.00062   0.00381   0.00443   0.12172
   D85       -0.83205   0.00022   0.00129   0.02705   0.02844  -0.80361
   D86       -0.60755   0.00006  -0.00017   0.00289   0.00271  -0.60484
   D87       -2.85370   0.00000   0.00148   0.00910   0.01055  -2.84316
   D88        1.47030   0.00004   0.00123   0.00896   0.01014   1.48044
   D89       -0.96386   0.00008   0.00096   0.00799   0.00895  -0.95491
   D90        0.81405  -0.00003   0.00101   0.00369   0.00471   0.81876
   D91       -2.83625   0.00002   0.00156   0.01015   0.01170  -2.82454
   D92        1.81832   0.00008   0.00033   0.01103   0.01134   1.82966
   D93       -1.56793   0.00002   0.00047  -0.00087  -0.00041  -1.56834
   D94        0.50080   0.00001   0.00013  -0.00140  -0.00126   0.49953
   D95        0.11359   0.00001   0.00063   0.00361   0.00424   0.11783
   D96        2.59831  -0.00001   0.00039  -0.00039  -0.00001   2.59829
         Item               Value     Threshold  Converged?
 Maximum Force            0.000760     0.000450     NO 
 RMS     Force            0.000145     0.000300     YES
 Maximum Displacement     0.114270     0.001800     NO 
 RMS     Displacement     0.024370     0.001200     NO 
 Predicted change in Energy=-2.326943D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.404838    1.405448    0.113136
      2          8           0        2.296767   -0.538795    2.374242
      3          8           0        4.272543   -1.502702   -0.948678
      4          8           0       -3.956246   -0.600883    1.468265
      5          7           0        0.014767    1.409517   -0.010002
      6          7           0       -1.704488    1.575936    1.522249
      7          7           0       -0.700144   -0.709033   -1.153040
      8          7           0       -2.790904   -1.576246   -0.227926
      9          7           0       -1.726951   -2.625255   -2.118194
     10          6           0        2.797805    0.028822    0.120274
     11          6           0        1.257231    1.707635   -0.668270
     12          6           0       -0.824488    0.308165   -0.225248
     13          6           0       -1.896518    0.441602    0.726795
     14          6           0        3.381268   -0.261444    1.505699
     15          6           0        3.867471   -0.144943   -0.966592
     16          6           0       -0.562047    2.121823    1.075529
     17          6           0       -2.956933   -0.543583    0.738918
     18          6           0       -1.712690   -1.611346   -1.132125
     19          1           0        1.926061   -0.651657   -0.072496
     20          1           0        1.287683    1.164625   -1.654285
     21          1           0        1.328413    2.827672   -0.804102
     22          1           0        3.976816    0.620105    1.859186
     23          1           0        4.039131   -1.170012    1.440536
     24          1           0        4.741826    0.528283   -0.760443
     25          1           0        3.431329    0.116381   -1.967481
     26          1           0       -0.082132    3.022326    1.473737
     27          1           0       -3.518166   -2.255976   -0.289673
     28          1           0        2.577843   -0.292081    3.262593
     29          1           0        4.937279   -1.599095   -1.641168
     30          1           0       -0.890450   -2.688349   -2.659501
     31          1           0       -2.074813   -3.508641   -1.814935
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.984017   0.000000
     3  O    3.615676   3.984295   0.000000
     4  O    6.806256   6.318608   8.623680   0.000000
     5  N    2.393244   3.832500   5.243166   4.689981   0.000000
     6  N    4.347554   4.605217   7.162988   3.132390   2.308966
     7  N    3.964233   4.631649   5.039772   4.181523   2.511152
     8  N    6.000212   5.807923   7.100505   2.277372   4.102933
     9  N    6.188463   6.381661   6.214646   4.683004   4.874160
    10  C    1.431633   2.377730   2.379722   6.915982   3.109435
    11  C    1.420885   3.922239   4.413275   6.088874   1.437327
    12  C    3.427401   4.149328   5.457318   3.674542   1.401305
    13  C    4.450532   4.610737   6.681680   2.424671   2.265555
    14  C    2.381423   1.416840   2.891203   7.345456   4.052504
    15  C    2.389314   3.712601   1.417009   8.206519   4.263184
    16  C    3.200281   4.115623   6.372429   4.368976   1.420729
    17  C    5.739243   5.502333   7.485534   1.238489   3.634072
    18  C    5.254118   5.433297   5.989030   3.580029   3.656348
    19  H    2.120228   2.477234   2.645364   6.080958   2.811652
    20  H    2.104711   4.488755   4.064715   6.353435   2.093790
    21  H    2.005676   4.729976   5.238410   6.696735   2.089839
    22  H    2.477210   2.104970   3.532402   8.035988   4.451389
    23  H    3.326544   2.075108   2.423532   8.015655   4.995351
    24  H    2.644631   4.116214   2.092978   9.049785   4.866706
    25  H    2.654118   4.535090   2.089745   8.178941   4.144492
    26  H    3.263518   4.376260   6.731060   5.304379   2.193633
    27  H    6.974973   6.622582   7.854735   2.453893   5.098594
    28  H    3.581984   0.963866   4.698128   6.783014   4.491622
    29  H    4.303269   4.921388   0.964732   9.474164   5.995296
    30  H    5.941852   6.333838   5.566792   5.549331   4.963040
    31  H    6.923366   6.743879   6.712908   4.772238   5.640249
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658820   0.000000
     8  N    3.765590   2.445234   0.000000
     9  N    5.559077   2.378605   2.409466   0.000000
    10  C    4.962836   3.794918   5.825045   5.703356   0.000000
    11  C    3.686123   3.147475   5.231173   5.457247   2.411137
    12  C    2.331393   1.382371   2.723564   3.605916   3.649441
    13  C    1.398691   2.507798   2.404814   4.186685   4.751308
    14  C    5.407510   4.891539   6.544453   6.694333   1.531041
    15  C    6.340543   4.606090   6.850416   6.227012   1.534815
    16  C    1.342655   3.605459   4.510268   5.838802   4.072071
    17  C    2.583523   2.949572   1.424341   3.742900   5.816131
    18  C    4.147836   1.356413   1.407605   1.414406   4.960163
    19  H    4.548216   2.840391   4.809239   4.628656   1.122564
    20  H    4.383222   2.777283   5.116810   4.864814   2.592214
    21  H    4.022094   4.092075   6.057660   6.387213   3.293500
    22  H    5.770993   5.719621   7.414987   7.673647   2.182544
    23  H    6.366794   5.422164   7.042596   6.930367   2.172829
    24  H    6.918326   5.594651   7.839301   7.323480   2.191881
    25  H    6.378490   4.291118   6.678863   5.843554   2.183515
    26  H    2.174038   4.604882   5.601783   6.892211   4.368863
    27  H    4.610427   3.328615   0.997374   2.586176   6.729030
    28  H    4.985644   5.515148   6.531175   7.275150   3.166312
    29  H    8.012559   5.728090   7.856372   6.759623   3.214054
    30  H    6.027754   2.494661   3.280404   0.998363   5.358488
    31  H    6.093182   3.188358   2.601064   0.996667   6.324641
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.547222   0.000000
    13  C    3.673579   1.439945   0.000000
    14  C    3.621456   4.583560   5.381078   0.000000
    15  C    3.214715   4.771727   6.036155   2.522338   0.000000
    16  C    2.553852   2.247277   2.173838   4.627606   5.378579
    17  C    4.980697   2.490465   1.447487   6.390646   7.045578
    18  C    4.477860   2.301271   2.775604   5.893112   5.771996
    19  H    2.523596   2.917209   4.055391   2.181879   2.196643
    20  H    1.126060   2.690156   4.041218   4.049972   2.973751
    21  H    1.130487   3.364219   4.293851   4.369443   3.912755
    22  H    3.868707   5.243538   5.984165   1.121053   2.929552
    23  H    4.524033   5.349265   6.191822   1.123621   2.621927
    24  H    3.679914   5.596315   6.803456   2.758656   1.122599
    25  H    2.991109   4.602622   5.979201   3.494028   1.122625
    26  H    2.847895   3.286993   3.241922   4.772767   5.620157
    27  H    6.217552   3.719525   3.307548   7.402952   7.711181
    28  H    4.603755   4.909296   5.195043   1.932125   4.423889
    29  H    5.042196   6.232209   7.514817   3.756760   1.927200
    30  H    5.282254   3.861221   4.719722   6.440989   5.654438
    31  H    6.294990   4.319540   4.700703   7.165175   6.880762
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599053   0.000000
    18  C    4.487123   2.487782   0.000000
    19  H    3.898824   4.951132   3.909517   0.000000
    20  H    3.433601   5.163542   4.120790   2.491679   0.000000
    21  H    2.757730   5.666610   5.390806   3.605296   1.868206
    22  H    4.844641   7.119414   6.804248   3.091015   4.457848
    23  H    5.669236   7.059008   6.316392   2.650099   4.753831
    24  H    5.834486   7.916305   6.810062   3.129547   3.624222
    25  H    5.406362   6.969221   5.490336   2.539031   2.406683
    26  H    1.095352   4.638982   5.560590   4.463388   3.887412
    27  H    5.455963   2.074914   2.094043   5.679842   6.054656
    28  H    4.524277   6.088180   6.281933   3.417153   5.287929
    29  H    7.174138   8.312490   6.669435   3.525025   4.577977
    30  H    6.098857   4.518808   2.041786   4.332833   4.538737
    31  H    6.507332   4.011468   2.048681   5.215884   5.759480
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.356660   0.000000
    23  H    5.326149   1.839475   0.000000
    24  H    4.115882   2.730591   2.867454   0.000000
    25  H    3.623092   3.898034   3.693076   1.828663   0.000000
    26  H    2.686276   4.732261   5.878912   5.872170   5.712346
    27  H    7.042544   8.310486   7.828516   8.729329   7.532502
    28  H    5.275599   2.181458   2.495198   4.641189   5.314974
    29  H    5.772422   4.254388   3.238469   2.310761   2.305911
    30  H    6.228350   7.419884   6.589114   6.758378   5.198382
    31  H    7.263098   8.195604   7.310786   7.992201   6.594062
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540368   0.000000
    28  H    4.610940   7.323714   0.000000
    29  H    7.500310   8.587932   5.596614   0.000000
    30  H    7.095693   3.564817   7.269274   6.015472   0.000000
    31  H    7.578898   2.445172   7.600971   7.269525   1.669996
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.296011   -1.024162   -0.788909
      2          8           0       -1.959319   -0.981284    2.175742
      3          8           0       -3.875888    2.012347    0.375869
      4          8           0        4.254162   -0.784529    1.044921
      5          7           0        0.079394   -1.112564   -1.066861
      6          7           0        1.795200   -2.334997   -0.121880
      7          7           0        0.987780    1.192857   -0.659728
      8          7           0        3.168649    1.125204    0.444085
      9          7           0        2.188604    3.208236   -0.267261
     10          6           0       -2.547866    0.054556    0.118013
     11          6           0       -1.196271   -0.836485   -1.668833
     12          6           0        1.022310   -0.187731   -0.598620
     13          6           0        2.089146   -0.970581   -0.030775
     14          6           0       -3.078811   -0.566031    1.413025
     15          6           0       -3.610243    0.954148   -0.528322
     16          6           0        0.597107   -2.390773   -0.725358
     17          6           0        3.243655   -0.295007    0.522332
     18          6           0        2.086432    1.802514   -0.148712
     19          1           0       -1.614786    0.639880    0.334597
     20          1           0       -1.186112    0.210926   -2.082157
     21          1           0       -1.382119   -1.604454   -2.477340
     22          1           0       -3.755090   -1.427038    1.172046
     23          1           0       -3.642480    0.217778    1.987870
     24          1           0       -4.544993    0.366039   -0.729809
     25          1           0       -3.217330    1.361870   -1.497687
     26          1           0        0.034595   -3.302762   -0.952627
     27          1           0        3.959832    1.636316    0.772029
     28          1           0       -2.250896   -1.717720    2.724999
     29          1           0       -4.537512    2.573377   -0.046276
     30          1           0        1.354950    3.659095   -0.581069
     31          1           0        2.628239    3.668907    0.499452
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6178487      0.2654359      0.2243972
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.4948578572 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.138797006836     A.U. after   13 cycles
             Convg  =    0.5334D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000301456   -0.000252437    0.000323683
      2        8           0.000104483   -0.000378265   -0.000007398
      3        8          -0.000182857    0.000188699   -0.000128715
      4        8          -0.000590733    0.000194481    0.000405083
      5        7           0.000030148    0.000681068   -0.000211542
      6        7          -0.000170205   -0.000076647   -0.000223274
      7        7          -0.000499122   -0.000638891   -0.000187800
      8        7          -0.000892192   -0.000081167    0.000647409
      9        7           0.000166157   -0.000879091   -0.000269561
     10        6           0.000228251   -0.000175140   -0.000294771
     11        6          -0.000791110   -0.000511747    0.000505169
     12        6           0.000304389    0.000137619    0.000104559
     13        6          -0.000204023    0.000345833    0.000589970
     14        6           0.000479910    0.001229910   -0.000064150
     15        6           0.000096979   -0.000386968    0.000320614
     16        6           0.000398373   -0.000249791   -0.000144812
     17        6           0.001181358   -0.000885731   -0.001083830
     18        6           0.000518862    0.001010056    0.000120423
     19        1          -0.000068337   -0.000214963   -0.000070201
     20        1           0.000166757   -0.000240020   -0.000355387
     21        1          -0.000001549    0.000476368   -0.000148159
     22        1          -0.000141897   -0.000103068    0.000434579
     23        1           0.000097872   -0.000210857   -0.000183544
     24        1          -0.000126070   -0.000382911    0.000084689
     25        1          -0.000032360    0.000248535   -0.000113150
     26        1          -0.000121298    0.000136145    0.000114575
     27        1           0.000296239    0.000182150   -0.000126233
     28        1          -0.000164467    0.000127578   -0.000245837
     29        1          -0.000215910    0.000137810    0.000143250
     30        1          -0.000163988    0.000187050    0.000112744
     31        1          -0.000005114    0.000384389   -0.000048383
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001229910 RMS     0.000400976

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000706207 RMS     0.000162270
 Search for a local minimum.
 Step number  15 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14   15
 DE= -2.76D-05 DEPred=-2.33D-05 R= 1.19D+00
 SS=  1.41D+00  RLast= 7.45D-02 DXNew= 5.0454D+00 2.2339D-01
 Trust test= 1.19D+00 RLast= 7.45D-02 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00147   0.00305   0.00602   0.01013   0.01309
     Eigenvalues ---    0.01374   0.01386   0.01538   0.01593   0.01627
     Eigenvalues ---    0.01903   0.01989   0.02018   0.02107   0.02135
     Eigenvalues ---    0.02226   0.02328   0.02375   0.02436   0.03274
     Eigenvalues ---    0.03489   0.03527   0.03991   0.04532   0.04629
     Eigenvalues ---    0.05551   0.05677   0.06218   0.06635   0.06953
     Eigenvalues ---    0.07757   0.08055   0.08990   0.11321   0.11510
     Eigenvalues ---    0.12440   0.12627   0.14528   0.14834   0.15463
     Eigenvalues ---    0.16008   0.16025   0.16069   0.16387   0.16919
     Eigenvalues ---    0.20969   0.23807   0.23952   0.24152   0.24560
     Eigenvalues ---    0.24973   0.25051   0.25172   0.25537   0.26609
     Eigenvalues ---    0.27219   0.29877   0.30215   0.31253   0.34011
     Eigenvalues ---    0.34249   0.34323   0.34615   0.35639   0.36227
     Eigenvalues ---    0.38051   0.39768   0.40414   0.41855   0.42536
     Eigenvalues ---    0.43470   0.44513   0.45155   0.45314   0.47208
     Eigenvalues ---    0.48402   0.50337   0.51093   0.52787   0.52908
     Eigenvalues ---    0.53085   0.54639   0.57649   0.61200   0.63491
     Eigenvalues ---    0.87595   0.994981000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-1.00858554D-05.
 DIIS coeffs:      1.39886     -0.05278     -0.30407     -0.13137      0.08936
 Iteration  1 RMS(Cart)=  0.02007051 RMS(Int)=  0.00028481
 Iteration  2 RMS(Cart)=  0.00027468 RMS(Int)=  0.00009804
 Iteration  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00009804
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70539  -0.00006   0.00079   0.00061   0.00139   2.70679
    R2        2.68508   0.00045  -0.00111   0.00013  -0.00098   2.68410
    R3        2.67744  -0.00006  -0.00049  -0.00064  -0.00113   2.67631
    R4        1.82144  -0.00024   0.00031  -0.00020   0.00011   1.82155
    R5        2.67776  -0.00043   0.00087  -0.00042   0.00046   2.67822
    R6        1.82308  -0.00027   0.00025  -0.00027  -0.00003   1.82305
    R7        2.34041   0.00071  -0.00046   0.00026  -0.00020   2.34020
    R8        2.71616  -0.00040   0.00055  -0.00035   0.00020   2.71635
    R9        2.64808   0.00001   0.00039  -0.00015   0.00024   2.64832
   R10        2.68479  -0.00010   0.00055   0.00004   0.00059   2.68538
   R11        2.64314  -0.00020   0.00056  -0.00013   0.00043   2.64357
   R12        2.53725   0.00017  -0.00001  -0.00008  -0.00008   2.53717
   R13        2.61230   0.00024   0.00028   0.00024   0.00051   2.61282
   R14        2.56325  -0.00055   0.00041  -0.00048  -0.00007   2.56318
   R15        2.69161  -0.00059  -0.00030  -0.00056  -0.00086   2.69076
   R16        2.65999   0.00019   0.00022   0.00003   0.00026   2.66025
   R17        1.88476  -0.00033   0.00023  -0.00029  -0.00007   1.88470
   R18        2.67284   0.00036  -0.00094   0.00116   0.00022   2.67306
   R19        1.88663  -0.00021   0.00039   0.00019   0.00059   1.88722
   R20        1.88343  -0.00035   0.00056   0.00005   0.00061   1.88404
   R21        2.89325  -0.00006  -0.00062   0.00011  -0.00046   2.89279
   R22        2.90038  -0.00035   0.00045  -0.00028   0.00023   2.90061
   R23        2.12134   0.00020  -0.00030  -0.00014  -0.00043   2.12091
   R24        2.12795   0.00043  -0.00015   0.00067   0.00052   2.12846
   R25        2.13631   0.00049  -0.00040   0.00090   0.00050   2.13681
   R26        2.72110   0.00006  -0.00084  -0.00035  -0.00119   2.71991
   R27        2.73535   0.00010   0.00049   0.00006   0.00054   2.73589
   R28        2.11848  -0.00010   0.00096  -0.00029   0.00076   2.11925
   R29        2.12334   0.00024   0.00005   0.00045   0.00050   2.12384
   R30        5.21310  -0.00028  -0.00677  -0.01092  -0.01775   5.19536
   R31        5.53605   0.00011  -0.00211   0.00654   0.00429   5.54034
   R32        2.12140  -0.00003   0.00009  -0.00008   0.00026   2.12167
   R33        2.12145   0.00017  -0.00018  -0.00009  -0.00027   2.12119
   R34        2.06991   0.00010  -0.00012   0.00012  -0.00001   2.06991
    A1        2.01412   0.00008  -0.00078   0.00063  -0.00015   2.01397
    A2        1.86677   0.00004  -0.00006   0.00063   0.00058   1.86734
    A3        1.85838  -0.00022   0.00031  -0.00112  -0.00082   1.85756
    A4        2.22734  -0.00022   0.00104  -0.00001   0.00106   2.22840
    A5        2.21042   0.00024  -0.00111  -0.00022  -0.00129   2.20913
    A6        1.84238  -0.00002  -0.00057  -0.00010  -0.00065   1.84173
    A7        1.83105   0.00005  -0.00060   0.00017  -0.00042   1.83063
    A8        1.99544   0.00008  -0.00045   0.00029  -0.00017   1.99527
    A9        2.14529  -0.00028   0.00075  -0.00052   0.00022   2.14551
   A10        2.03883   0.00029  -0.00010   0.00085   0.00073   2.03956
   A11        2.09645  -0.00001  -0.00022  -0.00021  -0.00046   2.09600
   A12        1.99858  -0.00013   0.00110  -0.00164  -0.00051   1.99807
   A13        2.01170  -0.00006   0.00122  -0.00176  -0.00051   2.01119
   A14        1.98384   0.00018  -0.00080  -0.00153  -0.00229   1.98155
   A15        1.86651  -0.00013   0.00040   0.00028   0.00072   1.86723
   A16        1.87196   0.00005  -0.00091  -0.00065  -0.00168   1.87029
   A17        1.94860   0.00004  -0.00067   0.00029  -0.00038   1.94822
   A18        1.93235   0.00003  -0.00186  -0.00123  -0.00311   1.92924
   A19        1.91389   0.00009   0.00169   0.00109   0.00275   1.91664
   A20        1.92942  -0.00008   0.00122   0.00017   0.00151   1.93092
   A21        1.98471   0.00014   0.00024   0.00028   0.00053   1.98524
   A22        1.93601  -0.00020   0.00096  -0.00055   0.00041   1.93642
   A23        1.79870   0.00003   0.00047   0.00020   0.00067   1.79937
   A24        1.90115   0.00014  -0.00072   0.00009  -0.00063   1.90052
   A25        1.89120  -0.00009  -0.00111  -0.00015  -0.00127   1.88993
   A26        1.95072  -0.00003   0.00019   0.00015   0.00033   1.95105
   A27        2.24920   0.00014  -0.00046   0.00021  -0.00023   2.24897
   A28        1.84574   0.00005   0.00025   0.00022   0.00047   1.84621
   A29        2.18818  -0.00018   0.00019  -0.00044  -0.00025   2.18793
   A30        1.92725  -0.00004   0.00042  -0.00015   0.00027   1.92752
   A31        2.27548   0.00024  -0.00111   0.00019  -0.00091   2.27457
   A32        2.08045  -0.00019   0.00069  -0.00004   0.00064   2.08109
   A33        1.87562  -0.00017   0.00259   0.00095   0.00387   1.87949
   A34        1.94687  -0.00006   0.00130   0.00197   0.00280   1.94967
   A35        1.90225   0.00011   0.00006  -0.00120  -0.00093   1.90131
   A36        2.78508  -0.00017   0.00561   0.00673   0.01210   2.79718
   A37        1.91632   0.00024  -0.00222  -0.00011  -0.00248   1.91385
   A38        1.90069  -0.00011   0.00005  -0.00048  -0.00039   1.90030
   A39        0.91517  -0.00001   0.00192   0.00338   0.00532   0.92049
   A40        1.92102  -0.00001  -0.00168  -0.00113  -0.00278   1.91824
   A41        1.34067   0.00022   0.00041   0.00592   0.00627   1.34695
   A42        1.46569  -0.00007  -0.00689  -0.01217  -0.01895   1.44673
   A43        1.87419  -0.00012   0.00007  -0.00149  -0.00139   1.87279
   A44        1.80017  -0.00001   0.00207   0.00749   0.00957   1.80973
   A45        1.92800   0.00011  -0.00110  -0.00025  -0.00127   1.92673
   A46        1.92344   0.00003  -0.00030  -0.00041  -0.00073   1.92271
   A47        0.81398   0.00001  -0.00036  -0.00210  -0.00245   0.81153
   A48        1.92291   0.00006  -0.00037   0.00068   0.00017   1.92308
   A49        1.91159  -0.00002   0.00053   0.00093   0.00151   1.91310
   A50        1.19951   0.00004  -0.00152  -0.00177  -0.00331   1.19620
   A51        2.52127  -0.00005  -0.00146  -0.00687  -0.00832   2.51295
   A52        1.90362  -0.00006   0.00116   0.00053   0.00167   1.90530
   A53        1.97777  -0.00004   0.00048  -0.00018   0.00030   1.97806
   A54        2.10839   0.00020  -0.00111   0.00039  -0.00072   2.10766
   A55        2.19703  -0.00017   0.00063  -0.00021   0.00042   2.19745
   A56        2.04908   0.00003   0.00083   0.00025   0.00108   2.05016
   A57        2.24918  -0.00039   0.00014  -0.00074  -0.00061   2.24857
   A58        1.98491   0.00037  -0.00097   0.00051  -0.00045   1.98445
   A59        2.17138   0.00021  -0.00014   0.00019   0.00005   2.17142
   A60        2.06421  -0.00009   0.00013   0.00015   0.00027   2.06448
   A61        2.04652  -0.00012  -0.00004  -0.00028  -0.00033   2.04620
   A62        1.01298  -0.00020  -0.00052  -0.00396  -0.00439   1.00859
   A63        1.15386  -0.00002   0.00141   0.00368   0.00513   1.15899
    D1       -2.55727  -0.00004   0.00033   0.00741   0.00773  -2.54954
    D2        1.65237  -0.00003   0.00277   0.00904   0.01186   1.66423
    D3       -0.46373   0.00001   0.00227   0.00908   0.01132  -0.45241
    D4        1.40442   0.00015   0.01414  -0.00370   0.01044   1.41486
    D5       -0.74550   0.00001   0.01416  -0.00361   0.01056  -0.73494
    D6       -2.83558   0.00013   0.01322  -0.00363   0.00958  -2.82599
    D7       -2.66099   0.00004   0.00864   0.02382   0.03279  -2.62821
    D8       -0.55968   0.00020   0.00833   0.02547   0.03391  -0.52577
    D9        1.56502   0.00021   0.00711   0.02451   0.03160   1.59662
   D10       -2.49616  -0.00008  -0.00463  -0.00927  -0.01430  -2.51046
   D11        3.13208  -0.00005  -0.00036  -0.00248  -0.00278   3.12930
   D12       -2.30877  -0.00004  -0.00029  -0.00315  -0.00344  -2.31221
   D13       -1.05373   0.00001  -0.00141  -0.00271  -0.00416  -1.05789
   D14        1.05102   0.00003  -0.00087  -0.00247  -0.00336   1.04766
   D15       -1.78696   0.00006   0.00533   0.00699   0.01232  -1.77465
   D16        0.38189   0.00000   0.00621   0.00654   0.01275   0.39464
   D17        2.50760   0.00000   0.00532   0.00668   0.01200   2.51960
   D18        1.25846  -0.00001  -0.00253   0.00187  -0.00066   1.25780
   D19       -2.85588  -0.00007  -0.00165   0.00143  -0.00022  -2.85610
   D20       -0.73017  -0.00007  -0.00254   0.00157  -0.00097  -0.73114
   D21       -0.06138  -0.00010  -0.00685  -0.00460  -0.01149  -0.07287
   D22        3.09220  -0.00006  -0.00616  -0.00407  -0.01028   3.08192
   D23       -3.12292  -0.00005  -0.00030  -0.00034  -0.00063  -3.12355
   D24        0.03066  -0.00001   0.00039   0.00019   0.00058   0.03124
   D25       -3.09417   0.00004   0.00632   0.00237   0.00864  -3.08553
   D26        0.04633   0.00010   0.00744   0.00553   0.01293   0.05926
   D27       -0.03161  -0.00003  -0.00010  -0.00182  -0.00192  -0.03353
   D28        3.10889   0.00003   0.00102   0.00133   0.00237   3.11125
   D29        0.00305  -0.00008   0.00050  -0.00245  -0.00195   0.00111
   D30       -3.13982  -0.00002  -0.00017  -0.00148  -0.00165  -3.14146
   D31        0.01765   0.00007  -0.00024   0.00264   0.00240   0.02005
   D32       -3.12279   0.00001  -0.00142  -0.00070  -0.00215  -3.12494
   D33       -3.10645   0.00006   0.00024   0.00101   0.00124  -3.10521
   D34        0.02099   0.00002  -0.00058   0.00039  -0.00018   0.02081
   D35       -0.03745  -0.00005   0.00110  -0.00126  -0.00017  -0.03762
   D36        3.05285   0.00000  -0.00032  -0.00007  -0.00040   3.05245
   D37        3.11986  -0.00009   0.00019  -0.00143  -0.00123   3.11863
   D38       -0.02763   0.00004   0.00166   0.00079   0.00245  -0.02518
   D39        0.05593  -0.00006  -0.00560  -0.00337  -0.00896   0.04697
   D40       -3.09156   0.00008  -0.00412  -0.00115  -0.00529  -3.09685
   D41        0.04395   0.00002  -0.00175   0.00068  -0.00107   0.04288
   D42       -3.04682  -0.00003  -0.00035  -0.00051  -0.00086  -3.04769
   D43        3.10541  -0.00001   0.00423   0.00273   0.00696   3.11237
   D44        0.01464  -0.00005   0.00563   0.00154   0.00716   0.02180
   D45        0.18098  -0.00006  -0.00008  -0.00380  -0.00386   0.17712
   D46       -3.00822  -0.00001  -0.00139  -0.00268  -0.00406  -3.01228
   D47        2.53132   0.00002   0.00140  -0.00996  -0.00857   2.52275
   D48       -0.65788   0.00007   0.00009  -0.00884  -0.00877  -0.66665
   D49        1.45406   0.00000   0.00824   0.01381   0.02164   1.47570
   D50       -0.66647   0.00004   0.00638   0.01090   0.01732  -0.64915
   D51       -2.77094  -0.00002   0.00977   0.01265   0.02247  -2.74847
   D52       -1.61522  -0.00002   0.00110  -0.00210  -0.00082  -1.61604
   D53       -2.79521   0.00001   0.00639   0.01254   0.01841  -2.77680
   D54        1.36745   0.00004   0.00453   0.00963   0.01409   1.38154
   D55       -0.73703  -0.00002   0.00792   0.01138   0.01924  -0.71779
   D56        0.41869  -0.00001  -0.00075  -0.00336  -0.00405   0.41465
   D57       -0.66160  -0.00001   0.00784   0.01267   0.02008  -0.64152
   D58       -2.78213   0.00002   0.00598   0.00976   0.01576  -2.76637
   D59        1.39658  -0.00004   0.00937   0.01151   0.02091   1.41749
   D60        2.55230  -0.00003   0.00069  -0.00324  -0.00237   2.54993
   D61        3.12698   0.00008   0.00008   0.00913   0.00919   3.13617
   D62        1.52413  -0.00003  -0.00266  -0.00219  -0.00487   1.51926
   D63        1.02638  -0.00002   0.00159   0.00995   0.01148   1.03786
   D64       -1.06756   0.00004   0.00006   0.00828   0.00835  -1.05921
   D65        1.09644   0.00019   0.00113   0.00983   0.01095   1.10739
   D66       -0.50641   0.00009  -0.00161  -0.00149  -0.00312  -0.50952
   D67       -1.00416   0.00009   0.00264   0.01064   0.01323  -0.99092
   D68       -3.09810   0.00015   0.00110   0.00898   0.01011  -3.08799
   D69       -1.02807   0.00011  -0.00058   0.00917   0.00856  -1.01950
   D70       -2.63091   0.00000  -0.00332  -0.00215  -0.00550  -2.63642
   D71       -3.12866   0.00001   0.00093   0.00999   0.01085  -3.11782
   D72        1.06057   0.00007  -0.00061   0.00833   0.00772   1.06830
   D73       -0.02200   0.00006  -0.00057   0.00140   0.00082  -0.02118
   D74        3.12070   0.00001   0.00001   0.00055   0.00056   3.12127
   D75        3.13104   0.00009   0.00009   0.00190   0.00198   3.13301
   D76       -0.00944   0.00004   0.00067   0.00105   0.00172  -0.00773
   D77        0.00611   0.00004   0.00124  -0.00005   0.00120   0.00731
   D78       -3.12877  -0.00012  -0.00042  -0.00257  -0.00299  -3.13176
   D79       -3.13686   0.00009   0.00053   0.00100   0.00152  -3.13533
   D80        0.01145  -0.00006  -0.00114  -0.00153  -0.00267   0.00879
   D81       -2.67852   0.00011  -0.00431  -0.00485  -0.00913  -2.68765
   D82       -0.60127   0.00002  -0.00171  -0.00250  -0.00416  -0.60542
   D83        1.49086   0.00002  -0.00411  -0.00387  -0.00791   1.48295
   D84        0.12172   0.00000   0.00283   0.00679   0.00960   0.13133
   D85       -0.80361   0.00024   0.01766   0.04672   0.06473  -0.73888
   D86       -0.60484   0.00010   0.00103   0.00607   0.00705  -0.59780
   D87       -2.84316  -0.00002   0.00672   0.01618   0.02277  -2.82039
   D88        1.48044   0.00002   0.00654   0.01501   0.02143   1.50188
   D89       -0.95491   0.00013   0.00533   0.01522   0.02055  -0.93436
   D90        0.81876  -0.00002   0.00350   0.00620   0.00972   0.82848
   D91       -2.82454   0.00000   0.00739   0.01821   0.02557  -2.79898
   D92        1.82966   0.00004   0.00705   0.01761   0.02461   1.85427
   D93       -1.56834   0.00002   0.00056  -0.00160  -0.00106  -1.56940
   D94        0.49953  -0.00002  -0.00027  -0.00317  -0.00346   0.49607
   D95        0.11783  -0.00001   0.00276   0.00632   0.00903   0.12686
   D96        2.59829  -0.00005   0.00087  -0.00128  -0.00045   2.59785
         Item               Value     Threshold  Converged?
 Maximum Force            0.000706     0.000450     NO 
 RMS     Force            0.000162     0.000300     YES
 Maximum Displacement     0.104983     0.001800     NO 
 RMS     Displacement     0.020215     0.001200     NO 
 Predicted change in Energy=-3.025318D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.402144    1.402821    0.111108
      2          8           0        2.275560   -0.594349    2.347940
      3          8           0        4.283388   -1.491981   -0.960671
      4          8           0       -3.950433   -0.592550    1.481767
      5          7           0        0.012419    1.416815   -0.019056
      6          7           0       -1.704174    1.588662    1.516256
      7          7           0       -0.701767   -0.709453   -1.148620
      8          7           0       -2.788657   -1.575113   -0.213054
      9          7           0       -1.729037   -2.631955   -2.101364
     10          6           0        2.797338    0.026047    0.109801
     11          6           0        1.258431    1.708929   -0.673528
     12          6           0       -0.825222    0.312378   -0.225407
     13          6           0       -1.894673    0.448653    0.728179
     14          6           0        3.364059   -0.277815    1.498987
     15          6           0        3.884889   -0.131908   -0.961790
     16          6           0       -0.563212    2.133496    1.064628
     17          6           0       -2.952954   -0.539081    0.749807
     18          6           0       -1.712904   -1.613088   -1.120277
     19          1           0        1.929771   -0.653088   -0.104070
     20          1           0        1.288945    1.164837   -1.659257
     21          1           0        1.333526    2.828917   -0.809850
     22          1           0        3.938536    0.609187    1.874311
     23          1           0        4.042612   -1.170893    1.427556
     24          1           0        4.759254    0.532160   -0.727182
     25          1           0        3.468206    0.148361   -1.965681
     26          1           0       -0.085060    3.038470    1.454729
     27          1           0       -3.511795   -2.259920   -0.265927
     28          1           0        2.528070   -0.330470    3.239991
     29          1           0        4.957733   -1.579304   -1.645006
     30          1           0       -0.895092   -2.694028   -2.647284
     31          1           0       -2.067801   -3.516436   -1.790036
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.001355   0.000000
     3  O    3.614923   3.972912   0.000000
     4  O    6.798195   6.285956   8.635409   0.000000
     5  N    2.393308   3.843079   5.252514   4.689799   0.000000
     6  N    4.344056   4.614706   7.174707   3.131223   2.309417
     7  N    3.960162   4.593872   5.049698   4.181678   2.511372
     8  N    5.993129   5.759070   7.111938   2.277624   4.103084
     9  N    6.183939   6.323364   6.224947   4.683225   4.874547
    10  C    1.432371   2.380422   2.378795   6.913564   3.115544
    11  C    1.420365   3.933053   4.413461   6.088872   1.437431
    12  C    3.423186   4.130269   5.467561   3.674272   1.401430
    13  C    4.444530   4.593726   6.692287   2.424489   2.265546
    14  C    2.382441   1.416244   2.892971   7.321281   4.050891
    15  C    2.388521   3.709193   1.417251   8.220428   4.275899
    16  C    3.199442   4.140852   6.382433   4.367905   1.421040
    17  C    5.732016   5.467581   7.496559   1.238381   3.634573
    18  C    5.248394   5.382769   5.999638   3.580317   3.656465
    19  H    2.120424   2.476969   2.641405   6.090594   2.822758
    20  H    2.104766   4.486176   4.063667   6.356534   2.093626
    21  H    2.005956   4.751612   5.233984   6.699117   2.089189
    22  H    2.469664   2.106730   3.545554   7.989624   4.433001
    23  H    3.323879   2.074123   2.421714   8.014124   5.003136
    24  H    2.648914   4.110248   2.092394   9.055555   4.880215
    25  H    2.650134   4.536668   2.089327   8.214015   4.164227
    26  H    3.266014   4.423542   6.741103   5.303409   2.193470
    27  H    6.966527   6.565052   7.863668   2.454987   5.098962
    28  H    3.579115   0.963924   4.698491   6.717964   4.472459
    29  H    4.302097   4.909970   0.964718   9.492408   6.006377
    30  H    5.938405   6.278053   5.577296   5.549809   4.962881
    31  H    6.913310   6.672797   6.717430   4.774736   5.639207
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658923   0.000000
     8  N    3.765115   2.445355   0.000000
     9  N    5.558903   2.378869   2.409444   0.000000
    10  C    4.968248   3.790557   5.819905   5.695814   0.000000
    11  C    3.686006   3.149073   5.232197   5.459574   2.411209
    12  C    2.331276   1.382643   2.723573   3.606271   3.649287
    13  C    1.398920   2.507311   2.404321   4.186155   4.751416
    14  C    5.401020   4.871044   6.516900   6.666642   1.530798
    15  C    6.351275   4.626649   6.868745   6.250202   1.534935
    16  C    1.342611   3.605554   4.509862   5.838850   4.079992
    17  C    2.583445   2.949728   1.423888   3.742628   5.813333
    18  C    4.147600   1.356376   1.407743   1.414525   4.954002
    19  H    4.566886   2.831829   4.808905   4.614322   1.122336
    20  H    4.384321   2.781483   5.121100   4.870247   2.588756
    21  H    4.022018   4.096004   6.061687   6.392841   3.293111
    22  H    5.738270   5.692920   7.374509   7.644107   2.180798
    23  H    6.375622   5.418371   7.037133   6.920976   2.172522
    24  H    6.922796   5.616223   7.853400   7.348327   2.192215
    25  H    6.399364   4.334986   6.722380   5.895752   2.184640
    26  H    2.174226   4.604854   5.601436   6.892182   4.380838
    27  H    4.610342   3.328566   0.997338   2.585626   6.721010
    28  H    4.956432   5.462178   6.460670   7.207625   3.161914
    29  H    8.025620   5.747432   7.877630   6.784484   3.213068
    30  H    6.027529   2.494375   3.280706   0.998672   5.351109
    31  H    6.093096   3.186945   2.602929   0.996992   6.310955
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.548093   0.000000
    13  C    3.673573   1.439313   0.000000
    14  C    3.619481   4.568582   5.364342   0.000000
    15  C    3.220257   4.787985   6.049494   2.519519   0.000000
    16  C    2.553395   2.247067   2.173633   4.628882   5.387395
    17  C    4.981485   2.490636   1.447773   6.366647   7.060556
    18  C    4.479309   2.301345   2.774997   5.866775   5.792607
    19  H    2.520734   2.921786   4.066060   2.183530   2.197680
    20  H    1.126334   2.693013   4.043290   4.044978   2.984448
    21  H    1.130750   3.366710   4.295633   4.370993   3.911396
    22  H    3.857963   5.214432   5.946908   1.121457   2.931820
    23  H    4.523228   5.350532   6.193821   1.123888   2.610238
    24  H    3.693701   5.611280   6.811739   2.749264   1.122738
    25  H    2.998022   4.635621   6.008954   3.492334   1.122485
    26  H    2.846423   3.286681   3.241870   4.784990   5.625954
    27  H    6.218758   3.719681   3.307521   7.370280   7.728104
    28  H    4.592032   4.864855   5.145570   1.932032   4.419882
    29  H    5.043915   6.247903   7.529946   3.757440   1.926845
    30  H    5.283881   3.861197   4.719042   6.416386   5.679222
    31  H    6.294033   4.318783   4.700352   7.128214   6.897503
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.598979   0.000000
    18  C    4.486924   2.487655   0.000000
    19  H    3.917380   4.958136   3.901712   0.000000
    20  H    3.433415   5.167266   4.125344   2.476715   0.000000
    21  H    2.755884   5.670085   5.395230   3.602498   1.868861
    22  H    4.821291   7.076416   6.770881   3.089088   4.451425
    23  H    5.680169   7.056662   6.309751   2.660469   4.750446
    24  H    5.839821   7.925100   6.829747   3.130344   3.648574
    25  H    5.419951   7.005551   5.537265   2.544543   2.424107
    26  H    1.095348   4.639031   5.560353   4.485197   3.885267
    27  H    5.455879   2.074922   2.093876   5.676156   6.059491
    28  H    4.512135   6.023800   6.216342   3.412446   5.270105
    29  H    7.183859   8.330436   6.691328   3.521493   4.581541
    30  H    6.098641   4.518719   2.041812   4.314305   4.542802
    31  H    6.506506   4.012348   2.048722   5.198253   5.761872
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.349482   0.000000
    23  H    5.323872   1.838235   0.000000
    24  H    4.125232   2.728970   2.838461   0.000000
    25  H    3.616377   3.896038   3.685706   1.829751   0.000000
    26  H    2.680414   4.718770   5.895519   5.874496   5.716435
    27  H    7.047642   8.265580   7.818115   8.741780   7.576898
    28  H    5.273507   2.176568   2.507004   4.632577   5.311512
    29  H    5.767562   4.267768   3.231854   2.310860   2.303551
    30  H    6.232641   7.397297   6.580667   6.787246   5.251868
    31  H    7.265900   8.156242   7.293258   8.008088   6.641457
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540344   0.000000
    28  H    4.622268   7.245289   0.000000
    29  H    7.507460   8.608019   5.596968   0.000000
    30  H    7.095364   3.564610   7.208638   6.041748   0.000000
    31  H    7.578031   2.446806   7.521542   7.289145   1.669274
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.290034   -1.043176   -0.770951
      2          8           0       -1.922428   -0.909802    2.204819
      3          8           0       -3.898255    1.994519    0.348734
      4          8           0        4.254438   -0.765036    1.047832
      5          7           0        0.083593   -1.125109   -1.066080
      6          7           0        1.805457   -2.333413   -0.112877
      7          7           0        0.980819    1.187216   -0.672216
      8          7           0        3.161206    1.136353    0.433717
      9          7           0        2.173034    3.210419   -0.292361
     10          6           0       -2.547680    0.049932    0.118104
     11          6           0       -1.198040   -0.860286   -1.660633
     12          6           0        1.021599   -0.193039   -0.601972
     13          6           0        2.091398   -0.966622   -0.028630
     14          6           0       -3.053664   -0.551710    1.431629
     15          6           0       -3.635726    0.915668   -0.532037
     16          6           0        0.607537   -2.398700   -0.715646
     17          6           0        3.242020   -0.282449    0.522752
     18          6           0        2.076389    1.805008   -0.164459
     19          1           0       -1.621932    0.655207    0.308553
     20          1           0       -1.194651    0.183079   -2.084905
     21          1           0       -1.385785   -1.637762   -2.459933
     22          1           0       -3.705026   -1.438345    1.214214
     23          1           0       -3.642274    0.228756    1.986187
     24          1           0       -4.566337    0.309467   -0.696434
     25          1           0       -3.268946    1.302956   -1.519687
     26          1           0        0.050539   -3.314718   -0.940257
     27          1           0        3.947052    1.654044    0.764057
     28          1           0       -2.181700   -1.658995    2.753123
     29          1           0       -4.574353    2.535599   -0.076478
     30          1           0        1.338442    3.655120   -0.613366
     31          1           0        2.603443    3.678476    0.475535
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6184892      0.2653142      0.2248098
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.5726307162 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.138836949179     A.U. after   13 cycles
             Convg  =    0.3610D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000523113   -0.000718475    0.000637090
      2        8          -0.000042667   -0.000347827    0.000036143
      3        8          -0.000105527    0.000275535   -0.000282545
      4        8          -0.000676754   -0.000000025    0.000630050
      5        7           0.000062750    0.000647805    0.000168322
      6        7           0.000066568   -0.000281809   -0.000209629
      7        7          -0.000596419   -0.000461248   -0.000030824
      8        7          -0.000666189   -0.000516009    0.000559808
      9        7           0.000338102   -0.001228381   -0.000407742
     10        6           0.000186570    0.000470541   -0.000432913
     11        6          -0.001189750   -0.000371488    0.000029428
     12        6           0.000734266   -0.000167574   -0.000411781
     13        6          -0.000682714    0.000494931    0.001012786
     14        6           0.001198810    0.001455248   -0.000028292
     15        6           0.000105391   -0.000788966    0.000261150
     16        6           0.000378690   -0.000089388   -0.000388461
     17        6           0.001235239   -0.000261528   -0.001436352
     18        6           0.000531229    0.001044432    0.000286704
     19        1          -0.000009764   -0.000323526   -0.000010380
     20        1           0.000179784   -0.000130924   -0.000251330
     21        1           0.000024470    0.000325681   -0.000160122
     22        1          -0.000386790   -0.000246647    0.000591559
     23        1          -0.000127593   -0.000317362   -0.000095139
     24        1          -0.000296564   -0.000306565   -0.000035174
     25        1          -0.000078445    0.000410247   -0.000053375
     26        1          -0.000135747    0.000104405    0.000189858
     27        1           0.000194786    0.000254453   -0.000172166
     28        1          -0.000240514    0.000163132   -0.000301900
     29        1          -0.000185263    0.000023468    0.000157521
     30        1          -0.000279940    0.000295377    0.000188341
     31        1          -0.000059129    0.000592489   -0.000040635
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001455248 RMS     0.000495514

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000917505 RMS     0.000192906
 Search for a local minimum.
 Step number  16 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   11   12   13   14   15
                                                     16
 DE= -3.99D-05 DEPred=-3.03D-05 R= 1.32D+00
 SS=  1.41D+00  RLast= 1.36D-01 DXNew= 5.0454D+00 4.0665D-01
 Trust test= 1.32D+00 RLast= 1.36D-01 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00092   0.00286   0.00598   0.01005   0.01308
     Eigenvalues ---    0.01376   0.01386   0.01554   0.01626   0.01644
     Eigenvalues ---    0.01906   0.01986   0.02023   0.02094   0.02116
     Eigenvalues ---    0.02218   0.02336   0.02377   0.02513   0.03274
     Eigenvalues ---    0.03470   0.03535   0.04014   0.04577   0.04770
     Eigenvalues ---    0.05601   0.05828   0.06275   0.06627   0.06973
     Eigenvalues ---    0.07759   0.08042   0.09144   0.11260   0.11463
     Eigenvalues ---    0.12435   0.13125   0.14503   0.14666   0.15480
     Eigenvalues ---    0.16016   0.16027   0.16085   0.16466   0.17072
     Eigenvalues ---    0.20947   0.23419   0.23916   0.24138   0.24575
     Eigenvalues ---    0.24961   0.25049   0.25152   0.25946   0.26649
     Eigenvalues ---    0.27498   0.30157   0.30238   0.31512   0.33994
     Eigenvalues ---    0.34242   0.34329   0.34567   0.35420   0.35958
     Eigenvalues ---    0.38520   0.39846   0.40441   0.41868   0.43144
     Eigenvalues ---    0.43387   0.44807   0.45252   0.45302   0.46886
     Eigenvalues ---    0.48683   0.50456   0.52086   0.52809   0.52951
     Eigenvalues ---    0.52966   0.55442   0.57771   0.61525   0.63648
     Eigenvalues ---    0.87874   0.995861000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-1.36464343D-05.
 DIIS coeffs:      2.14835     -0.79722     -0.55102      0.00489      0.19500
 Iteration  1 RMS(Cart)=  0.03343247 RMS(Int)=  0.00087205
 Iteration  2 RMS(Cart)=  0.00085937 RMS(Int)=  0.00031764
 Iteration  3 RMS(Cart)=  0.00000211 RMS(Int)=  0.00031764
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00031764
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70679  -0.00044   0.00179  -0.00087   0.00092   2.70771
    R2        2.68410   0.00073  -0.00148   0.00075  -0.00073   2.68337
    R3        2.67631   0.00010  -0.00091  -0.00025  -0.00116   2.67515
    R4        1.82155  -0.00030  -0.00013  -0.00013  -0.00026   1.82129
    R5        2.67822  -0.00037   0.00102   0.00011   0.00114   2.67935
    R6        1.82305  -0.00024  -0.00025   0.00001  -0.00024   1.82281
    R7        2.34020   0.00092   0.00011   0.00031   0.00041   2.34062
    R8        2.71635  -0.00050  -0.00022  -0.00035  -0.00057   2.71578
    R9        2.64832  -0.00003   0.00027   0.00021   0.00050   2.64881
   R10        2.68538  -0.00018   0.00051   0.00005   0.00058   2.68595
   R11        2.64357  -0.00029   0.00011   0.00009   0.00018   2.64376
   R12        2.53717   0.00017   0.00014   0.00012   0.00025   2.53742
   R13        2.61282   0.00001   0.00102  -0.00015   0.00087   2.61369
   R14        2.56318  -0.00058  -0.00067  -0.00047  -0.00114   2.56204
   R15        2.69076  -0.00031  -0.00201  -0.00007  -0.00208   2.68867
   R16        2.66025   0.00010   0.00100  -0.00019   0.00081   2.66106
   R17        1.88470  -0.00031  -0.00053  -0.00002  -0.00055   1.88415
   R18        2.67306   0.00043   0.00098   0.00026   0.00124   2.67430
   R19        1.88722  -0.00036   0.00053  -0.00007   0.00046   1.88767
   R20        1.88404  -0.00052   0.00038  -0.00011   0.00027   1.88431
   R21        2.89279  -0.00004   0.00018  -0.00048  -0.00007   2.89272
   R22        2.90061  -0.00037   0.00048  -0.00078  -0.00015   2.90046
   R23        2.12091   0.00021   0.00005  -0.00023  -0.00018   2.12072
   R24        2.12846   0.00029   0.00140  -0.00017   0.00123   2.12970
   R25        2.13681   0.00034   0.00149  -0.00041   0.00109   2.13789
   R26        2.71991   0.00041  -0.00131   0.00037  -0.00094   2.71896
   R27        2.73589   0.00000   0.00047   0.00064   0.00111   2.73700
   R28        2.11925  -0.00032   0.00052  -0.00039   0.00051   2.11975
   R29        2.12384   0.00018   0.00099   0.00015   0.00114   2.12498
   R30        5.19536  -0.00024  -0.01993  -0.01195  -0.03205   5.16331
   R31        5.54034   0.00026   0.00697   0.00902   0.01549   5.55583
   R32        2.12167  -0.00010   0.00013  -0.00042   0.00054   2.12220
   R33        2.12119   0.00018   0.00022  -0.00011   0.00011   2.12130
   R34        2.06991   0.00009   0.00014  -0.00003   0.00011   2.07001
    A1        2.01397   0.00005  -0.00131   0.00022  -0.00109   2.01288
    A2        1.86734   0.00010   0.00112   0.00087   0.00198   1.86933
    A3        1.85756  -0.00001  -0.00059   0.00100   0.00042   1.85798
    A4        2.22840  -0.00041   0.00042  -0.00027   0.00003   2.22843
    A5        2.20913   0.00032  -0.00058  -0.00031  -0.00100   2.20813
    A6        1.84173   0.00009  -0.00107   0.00019  -0.00092   1.84081
    A7        1.83063   0.00015  -0.00056   0.00017  -0.00039   1.83024
    A8        1.99527   0.00014  -0.00006   0.00012   0.00006   1.99534
    A9        2.14551  -0.00032  -0.00059  -0.00018  -0.00076   2.14475
   A10        2.03956   0.00026   0.00162   0.00040   0.00204   2.04160
   A11        2.09600   0.00005  -0.00069  -0.00021  -0.00089   2.09511
   A12        1.99807  -0.00018  -0.00072  -0.00076  -0.00149   1.99658
   A13        2.01119  -0.00015  -0.00038  -0.00126  -0.00165   2.00954
   A14        1.98155   0.00032  -0.00179  -0.00003  -0.00183   1.97972
   A15        1.86723  -0.00023   0.00056   0.00000   0.00073   1.86795
   A16        1.87029   0.00012  -0.00072  -0.00016  -0.00125   1.86904
   A17        1.94822   0.00006  -0.00092   0.00079  -0.00014   1.94808
   A18        1.92924   0.00011  -0.00350  -0.00005  -0.00362   1.92562
   A19        1.91664   0.00005   0.00311  -0.00013   0.00289   1.91953
   A20        1.93092  -0.00012   0.00126  -0.00044   0.00120   1.93212
   A21        1.98524  -0.00011   0.00096  -0.00009   0.00087   1.98611
   A22        1.93642  -0.00012  -0.00137   0.00097  -0.00039   1.93603
   A23        1.79937   0.00007   0.00048   0.00023   0.00072   1.80008
   A24        1.90052   0.00021   0.00026   0.00015   0.00041   1.90093
   A25        1.88993   0.00003  -0.00073  -0.00088  -0.00160   1.88833
   A26        1.95105  -0.00008   0.00041  -0.00046  -0.00004   1.95101
   A27        2.24897   0.00019  -0.00015   0.00014  -0.00003   2.24894
   A28        1.84621  -0.00005   0.00075  -0.00014   0.00063   1.84684
   A29        2.18793  -0.00014  -0.00062  -0.00002  -0.00065   2.18728
   A30        1.92752  -0.00012   0.00025  -0.00007   0.00018   1.92770
   A31        2.27457   0.00043  -0.00067   0.00042  -0.00025   2.27432
   A32        2.08109  -0.00032   0.00042  -0.00035   0.00007   2.08116
   A33        1.87949  -0.00032   0.00295   0.00046   0.00444   1.88393
   A34        1.94967  -0.00006   0.00375   0.00156   0.00381   1.95348
   A35        1.90131   0.00011  -0.00172  -0.00192  -0.00297   1.89834
   A36        2.79718  -0.00039   0.01259   0.00545   0.01673   2.81390
   A37        1.91385   0.00028  -0.00122   0.00077  -0.00093   1.91292
   A38        1.90030  -0.00008  -0.00044  -0.00094  -0.00123   1.89908
   A39        0.92049  -0.00008   0.00632   0.00323   0.00959   0.93008
   A40        1.91824   0.00005  -0.00330   0.00001  -0.00313   1.91511
   A41        1.34695   0.00032   0.00805   0.00709   0.01500   1.36195
   A42        1.44673   0.00004  -0.02090  -0.01156  -0.03214   1.41459
   A43        1.87279  -0.00003  -0.00209  -0.00055  -0.00253   1.87026
   A44        1.80973   0.00005   0.01141   0.00942   0.02078   1.83051
   A45        1.92673   0.00012  -0.00103  -0.00083  -0.00159   1.92514
   A46        1.92271   0.00005  -0.00090   0.00039  -0.00056   1.92215
   A47        0.81153  -0.00007  -0.00250  -0.00267  -0.00507   0.80646
   A48        1.92308  -0.00001   0.00081   0.00030   0.00060   1.92368
   A49        1.91310  -0.00004   0.00240   0.00038   0.00304   1.91614
   A50        1.19620   0.00007  -0.00370  -0.00216  -0.00584   1.19036
   A51        2.51295  -0.00013  -0.00959  -0.00940  -0.01892   2.49403
   A52        1.90530  -0.00009   0.00080   0.00031   0.00102   1.90632
   A53        1.97806  -0.00007   0.00054  -0.00010   0.00047   1.97853
   A54        2.10766   0.00028  -0.00018   0.00049   0.00028   2.10795
   A55        2.19745  -0.00021  -0.00036  -0.00038  -0.00076   2.19669
   A56        2.05016  -0.00010   0.00149   0.00027   0.00176   2.05192
   A57        2.24857  -0.00031  -0.00193  -0.00042  -0.00235   2.24622
   A58        1.98445   0.00041   0.00044   0.00016   0.00060   1.98505
   A59        2.17142   0.00022   0.00040   0.00032   0.00071   2.17213
   A60        2.06448  -0.00009  -0.00004   0.00042   0.00038   2.06487
   A61        2.04620  -0.00013  -0.00034  -0.00085  -0.00119   2.04500
   A62        1.00859  -0.00022  -0.00556  -0.00457  -0.00980   0.99879
   A63        1.15899   0.00003   0.00611   0.00462   0.01087   1.16986
    D1       -2.54954   0.00001   0.00734   0.00580   0.01308  -2.53646
    D2        1.66423  -0.00007   0.01151   0.00593   0.01758   1.68180
    D3       -0.45241  -0.00004   0.01098   0.00610   0.01700  -0.43541
    D4        1.41486   0.00007   0.01266   0.00713   0.01979   1.43465
    D5       -0.73494  -0.00002   0.01267   0.00625   0.01891  -0.71603
    D6       -2.82599   0.00009   0.01256   0.00618   0.01874  -2.80726
    D7       -2.62821   0.00008   0.03830   0.02989   0.06920  -2.55900
    D8       -0.52577   0.00019   0.04096   0.03207   0.07329  -0.45248
    D9        1.59662   0.00030   0.03808   0.03179   0.06981   1.66643
   D10       -2.51046  -0.00006  -0.01724  -0.00607  -0.02452  -2.53499
   D11        3.12930  -0.00001  -0.00343  -0.00204  -0.00522   3.12409
   D12       -2.31221  -0.00008  -0.00378  -0.00299  -0.00679  -2.31900
   D13       -1.05789   0.00003  -0.00431  -0.00249  -0.00693  -1.06483
   D14        1.04766   0.00002  -0.00457  -0.00239  -0.00705   1.04060
   D15       -1.77465   0.00004   0.01334   0.00733   0.02067  -1.75398
   D16        0.39464  -0.00004   0.01245   0.00864   0.02109   0.41573
   D17        2.51960   0.00000   0.01267   0.00765   0.02031   2.53991
   D18        1.25780  -0.00001  -0.00508   0.00200  -0.00308   1.25472
   D19       -2.85610  -0.00009  -0.00598   0.00332  -0.00266  -2.85876
   D20       -0.73114  -0.00005  -0.00576   0.00233  -0.00343  -0.73458
   D21       -0.07287  -0.00006  -0.01615  -0.00616  -0.02233  -0.09520
   D22        3.08192  -0.00002  -0.01365  -0.00484  -0.01851   3.06341
   D23       -3.12355  -0.00004  -0.00082  -0.00171  -0.00252  -3.12607
   D24        0.03124   0.00001   0.00168  -0.00038   0.00129   0.03253
   D25       -3.08553   0.00008   0.01193   0.00736   0.01927  -3.06626
   D26        0.05926   0.00005   0.01753   0.00409   0.02160   0.08086
   D27       -0.03353   0.00001  -0.00314   0.00297  -0.00016  -0.03369
   D28        3.11125  -0.00002   0.00246  -0.00030   0.00218   3.11343
   D29        0.00111   0.00002  -0.00196   0.00386   0.00190   0.00301
   D30       -3.14146   0.00004  -0.00061   0.00196   0.00135  -3.14011
   D31        0.02005  -0.00002   0.00316  -0.00422  -0.00106   0.01898
   D32       -3.12494   0.00001  -0.00278  -0.00075  -0.00354  -3.12847
   D33       -3.10521   0.00004   0.00228   0.00071   0.00298  -3.10223
   D34        0.02081  -0.00001  -0.00066  -0.00086  -0.00151   0.01930
   D35       -0.03762  -0.00002  -0.00038   0.00096   0.00058  -0.03704
   D36        3.05245   0.00001  -0.00003  -0.00168  -0.00172   3.05073
   D37        3.11863   0.00000   0.00017   0.00111   0.00128   3.11991
   D38       -0.02518  -0.00003  -0.00008   0.00083   0.00075  -0.02443
   D39        0.04697   0.00009  -0.00633   0.00087  -0.00547   0.04149
   D40       -3.09685   0.00006  -0.00659   0.00060  -0.00600  -3.10285
   D41        0.04288   0.00003   0.00075  -0.00104  -0.00029   0.04259
   D42       -3.04769   0.00000   0.00040   0.00154   0.00194  -3.04574
   D43        3.11237  -0.00005   0.00757  -0.00078   0.00678   3.11915
   D44        0.02180  -0.00008   0.00722   0.00180   0.00901   0.03081
   D45        0.17712  -0.00006  -0.00448  -0.00227  -0.00676   0.17036
   D46       -3.01228  -0.00003  -0.00414  -0.00469  -0.00883  -3.02111
   D47        2.52275   0.00007  -0.00849  -0.00455  -0.01303   2.50972
   D48       -0.66665   0.00011  -0.00814  -0.00697  -0.01511  -0.68175
   D49        1.47570  -0.00006   0.02303   0.01233   0.03409   1.50979
   D50       -0.64915   0.00003   0.01740   0.00970   0.02724  -0.62191
   D51       -2.74847  -0.00015   0.02242   0.00980   0.03236  -2.71611
   D52       -1.61604  -0.00007  -0.00294  -0.00371  -0.00613  -1.62216
   D53       -2.77680   0.00001   0.02065   0.01212   0.03111  -2.74569
   D54        1.38154   0.00011   0.01502   0.00948   0.02426   1.40580
   D55       -0.71779  -0.00008   0.02003   0.00958   0.02938  -0.68841
   D56        0.41465   0.00001  -0.00532  -0.00393  -0.00910   0.40554
   D57       -0.64152  -0.00003   0.02200   0.01145   0.03214  -0.60938
   D58       -2.76637   0.00007   0.01637   0.00881   0.02530  -2.74107
   D59        1.41749  -0.00012   0.02139   0.00891   0.03042   1.44791
   D60        2.54993  -0.00003  -0.00397  -0.00460  -0.00807   2.54186
   D61        3.13617   0.00005   0.01307   0.01164   0.02462  -3.12240
   D62        1.51926  -0.00003  -0.00422  -0.00138  -0.00566   1.51360
   D63        1.03786  -0.00008   0.01512   0.01280   0.02772   1.06558
   D64       -1.05921   0.00007   0.01211   0.01199   0.02415  -1.03506
   D65        1.10739   0.00019   0.01466   0.01175   0.02637   1.13376
   D66       -0.50952   0.00012  -0.00264  -0.00127  -0.00391  -0.51343
   D67       -0.99092   0.00007   0.01670   0.01292   0.02948  -0.96145
   D68       -3.08799   0.00022   0.01370   0.01211   0.02591  -3.06209
   D69       -1.01950   0.00013   0.01224   0.01224   0.02436  -0.99514
   D70       -2.63642   0.00006  -0.00506  -0.00077  -0.00591  -2.64233
   D71       -3.11782   0.00001   0.01429   0.01341   0.02747  -3.09035
   D72        1.06830   0.00016   0.01128   0.01260   0.02390   1.09220
   D73       -0.02118  -0.00002   0.00010  -0.00214  -0.00204  -0.02322
   D74        3.12127  -0.00003  -0.00107  -0.00049  -0.00156   3.11971
   D75        3.13301   0.00003   0.00248  -0.00088   0.00160   3.13461
   D76       -0.00773   0.00001   0.00131   0.00078   0.00208  -0.00565
   D77        0.00731  -0.00003  -0.00256   0.00104  -0.00152   0.00579
   D78       -3.13176   0.00000  -0.00228   0.00135  -0.00092  -3.13268
   D79       -3.13533  -0.00002  -0.00111  -0.00100  -0.00211  -3.13744
   D80        0.00879   0.00001  -0.00082  -0.00069  -0.00152   0.00727
   D81       -2.68765   0.00029  -0.00983  -0.00401  -0.01370  -2.70135
   D82       -0.60542   0.00004  -0.00458  -0.00195  -0.00633  -0.61176
   D83        1.48295   0.00015  -0.00789  -0.00262  -0.01033   1.47262
   D84        0.13133  -0.00001   0.01087   0.00721   0.01796   0.14929
   D85       -0.73888   0.00024   0.07698   0.05103   0.12902  -0.60986
   D86       -0.59780   0.00008   0.00912   0.00749   0.01644  -0.58136
   D87       -2.82039  -0.00005   0.02576   0.01714   0.04235  -2.77804
   D88        1.50188  -0.00002   0.02474   0.01531   0.03977   1.54165
   D89       -0.93436   0.00010   0.02361   0.01523   0.03894  -0.89542
   D90        0.82848   0.00002   0.01012   0.00565   0.01582   0.84430
   D91       -2.79898  -0.00002   0.02906   0.01960   0.04855  -2.75043
   D92        1.85427   0.00001   0.02976   0.01905   0.04855   1.90283
   D93       -1.56940  -0.00007  -0.00178  -0.00351  -0.00543  -1.57484
   D94        0.49607  -0.00004  -0.00448  -0.00451  -0.00915   0.48692
   D95        0.12686  -0.00004   0.01018   0.00665   0.01657   0.14344
   D96        2.59785  -0.00015  -0.00053  -0.00366  -0.00439   2.59346
         Item               Value     Threshold  Converged?
 Maximum Force            0.000918     0.000450     NO 
 RMS     Force            0.000193     0.000300     YES
 Maximum Displacement     0.180666     0.001800     NO 
 RMS     Displacement     0.033903     0.001200     NO 
 Predicted change in Energy=-4.073780D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.398062    1.398855    0.108835
      2          8           0        2.239792   -0.682192    2.300847
      3          8           0        4.291867   -1.476678   -0.987936
      4          8           0       -3.936883   -0.582190    1.506901
      5          7           0        0.009111    1.429453   -0.033935
      6          7           0       -1.700503    1.606834    1.509603
      7          7           0       -0.702902   -0.710209   -1.140758
      8          7           0       -2.782263   -1.575273   -0.187248
      9          7           0       -1.730351   -2.642521   -2.074073
     10          6           0        2.797779    0.022968    0.093203
     11          6           0        1.260640    1.710060   -0.682218
     12          6           0       -0.824507    0.318846   -0.224660
     13          6           0       -1.889958    0.459343    0.732034
     14          6           0        3.335663   -0.303393    1.488697
     15          6           0        3.912958   -0.110844   -0.952864
     16          6           0       -0.564708    2.153121    1.046463
     17          6           0       -2.944594   -0.532748    0.767272
     18          6           0       -1.710435   -1.616466   -1.099625
     19          1           0        1.938089   -0.654514   -0.154525
     20          1           0        1.292978    1.162465   -1.666695
     21          1           0        1.342967    2.829734   -0.821673
     22          1           0        3.874850    0.589025    1.902382
     23          1           0        4.044903   -1.172435    1.409781
     24          1           0        4.790481    0.529808   -0.668795
     25          1           0        3.531165    0.210119   -1.958509
     26          1           0       -0.090693    3.065411    1.424544
     27          1           0       -3.499429   -2.266724   -0.228148
     28          1           0        2.432466   -0.380442    3.195668
     29          1           0        4.980813   -1.551949   -1.658846
     30          1           0       -0.901696   -2.700801   -2.628837
     31          1           0       -2.053561   -3.528364   -1.749885
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.026668   0.000000
     3  O    3.613599   3.957059   0.000000
     4  O    6.783115   6.228295   8.645036   0.000000
     5  N    2.393409   3.858263   5.262862   4.689536   0.000000
     6  N    4.336316   4.625108   7.187089   3.129414   2.310141
     7  N    3.952925   4.528232   5.055547   4.181521   2.512006
     8  N    5.980708   5.675319   7.119982   2.278047   4.104101
     9  N    6.175889   6.224537   6.229446   4.683708   4.875332
    10  C    1.432858   2.383755   2.376994   6.907997   3.125865
    11  C    1.419980   3.947187   4.408753   6.087766   1.437127
    12  C    3.415053   4.095143   5.475745   3.673833   1.401692
    13  C    4.433753   4.562796   6.702345   2.423863   2.265896
    14  C    2.383435   1.415630   2.902522   7.277911   4.048100
    15  C    2.387741   3.703046   1.417852   8.239697   4.296157
    16  C    3.197822   4.180634   6.395353   4.366405   1.421346
    17  C    5.719144   5.408516   7.505873   1.238601   3.635456
    18  C    5.237584   5.295316   6.004969   3.580611   3.656522
    19  H    2.120674   2.473993   2.628841   6.105805   2.842256
    20  H    2.104661   4.476674   4.052052   6.361366   2.094159
    21  H    2.006610   4.784145   5.221957   6.703752   2.088179
    22  H    2.460394   2.109071   3.577006   7.908939   4.404496
    23  H    3.319047   2.071898   2.429527   8.004169   5.014155
    24  H    2.661507   4.098015   2.091997   9.062950   4.906517
    25  H    2.640251   4.539380   2.089489   8.270946   4.194714
    26  H    3.271453   4.499289   6.757032   5.301410   2.193965
    27  H    6.952009   6.468788   7.868020   2.457523   5.099931
    28  H    3.563091   0.963785   4.707617   6.592514   4.424783
    29  H    4.301459   4.893756   0.964589   9.512502   6.020541
    30  H    5.932152   6.184296   5.582485   5.550243   4.962064
    31  H    6.895598   6.553015   6.712260   4.778441   5.637291
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.659004   0.000000
     8  N    3.765012   2.445661   0.000000
     9  N    5.558835   2.379193   2.409491   0.000000
    10  C    4.974873   3.783514   5.811187   5.683827   0.000000
    11  C    3.685526   3.150152   5.232921   5.461524   2.410467
    12  C    2.331083   1.383105   2.724315   3.607018   3.648224
    13  C    1.399015   2.506851   2.404360   4.185842   4.751147
    14  C    5.386313   4.836274   6.469582   6.620374   1.530762
    15  C    6.365933   4.658401   6.896136   6.285971   1.534857
    16  C    1.342743   3.605786   4.510046   5.839063   4.092991
    17  C    2.583918   2.949111   1.422785   3.741493   5.808445
    18  C    4.147027   1.355772   1.408171   1.415180   4.943135
    19  H    4.595907   2.819679   4.809427   4.592852   1.122238
    20  H    4.387170   2.786944   5.127530   4.876926   2.580721
    21  H    4.024058   4.101048   6.068287   6.399951   3.291111
    22  H    5.681088   5.648409   7.305333   7.594298   2.180282
    23  H    6.383102   5.409303   7.023032   6.903039   2.172022
    24  H    6.930965   5.651340   7.874624   7.386456   2.192804
    25  H    6.430316   4.409427   6.795908   5.986189   2.186871
    26  H    2.173975   4.605527   5.601640   6.892699   4.401386
    27  H    4.610897   3.328086   0.997048   2.584240   6.708262
    28  H    4.886052   5.361331   6.329703   7.086341   3.149838
    29  H    8.040956   5.769018   7.901361   6.811864   3.211803
    30  H    6.026649   2.493261   3.280960   0.998913   5.339900
    31  H    6.092551   3.183915   2.605266   0.997136   6.288436
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.548072   0.000000
    13  C    3.672964   1.438814   0.000000
    14  C    3.615603   4.542003   5.334924   0.000000
    15  C    3.228580   4.812327   6.069417   2.516259   0.000000
    16  C    2.552751   2.246734   2.173485   4.630651   5.401142
    17  C    4.981486   2.490765   1.448360   6.325716   7.082576
    18  C    4.479653   2.301275   2.774200   5.821227   5.823314
    19  H    2.515672   2.929895   4.084189   2.185561   2.198415
    20  H    1.126987   2.697203   4.047143   4.034576   2.999194
    21  H    1.131325   3.370301   4.299367   4.373229   3.907565
    22  H    3.843302   5.165391   5.883837   1.121726   2.940016
    23  H    4.520769   5.348502   6.192302   1.124492   2.593544
    24  H    3.721955   5.636475   6.826093   2.732305   1.123022
    25  H    3.005665   4.689343   6.057202   3.490723   1.122544
    26  H    2.846318   3.286636   3.241684   4.805505   5.636478
    27  H    6.219264   3.720268   3.308140   7.315785   7.753483
    28  H    4.558659   4.774466   5.045600   1.932732   4.413032
    29  H    5.043232   6.265661   7.547787   3.764630   1.927566
    30  H    5.284005   3.860608   4.717904   6.376273   5.718186
    31  H    6.290065   4.317165   4.699840   7.066299   6.921996
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599403   0.000000
    18  C    4.486443   2.486543   0.000000
    19  H    3.948313   4.970425   3.889768   0.000000
    20  H    3.434185   5.172520   4.130923   2.450355   0.000000
    21  H    2.754444   5.675757   5.400853   3.597116   1.869852
    22  H    4.784210   7.003690   6.713542   3.086794   4.442207
    23  H    5.695598   7.048055   6.294299   2.674689   4.742315
    24  H    5.852803   7.938684   6.859593   3.131012   3.691691
    25  H    5.438868   7.065210   5.616802   2.557311   2.449816
    26  H    1.095403   4.639344   5.560123   4.521865   3.884779
    27  H    5.456396   2.074940   2.093515   5.671970   6.065965
    28  H    4.474491   5.901955   6.094336   3.397546   5.227004
    29  H    7.197156   8.350862   6.714886   3.510918   4.579108
    30  H    6.097700   4.517459   2.041648   4.286477   4.546113
    31  H    6.505038   4.012946   2.048396   5.170827   5.762823
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.341852   0.000000
    23  H    5.319511   1.836931   0.000000
    24  H    4.147093   2.729988   2.788188   0.000000
    25  H    3.597636   3.894633   3.677058   1.830694   0.000000
    26  H    2.675148   4.699612   5.921378   5.885339   5.719755
    27  H    7.055137   8.189900   7.797258   8.759987   7.652330
    28  H    5.256544   2.166317   2.533101   4.617669   5.302966
    29  H    5.756208   4.299915   3.230546   2.313037   2.301339
    30  H    6.236279   7.360047   6.566215   6.832238   5.345377
    31  H    7.267970   8.089376   7.261209   8.029845   6.723759
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540836   0.000000
    28  H    4.623539   7.104080   0.000000
    29  H    7.519807   8.629734   5.606498   0.000000
    30  H    7.094845   3.563698   7.101096   6.071628   0.000000
    31  H    7.576788   2.449072   7.381893   7.307320   1.668595
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.280933   -1.074236   -0.738330
      2          8           0       -1.860456   -0.789864    2.245468
      3          8           0       -3.924151    1.971244    0.302335
      4          8           0        4.252419   -0.733639    1.053305
      5          7           0        0.088980   -1.146967   -1.064874
      6          7           0        1.818934   -2.331483   -0.094857
      7          7           0        0.968276    1.176592   -0.693275
      8          7           0        3.147860    1.153979    0.415853
      9          7           0        2.146845    3.212394   -0.336842
     10          6           0       -2.548184    0.041596    0.119911
     11          6           0       -1.202230   -0.898671   -1.644928
     12          6           0        1.018488   -0.202915   -0.607138
     13          6           0        2.093609   -0.961477   -0.025000
     14          6           0       -3.010983   -0.527196    1.463609
     15          6           0       -3.676070    0.852583   -0.532745
     16          6           0        0.623085   -2.412626   -0.700099
     17          6           0        3.238452   -0.262037    0.520770
     18          6           0        2.058256    1.807510   -0.191276
     19          1           0       -1.635642    0.678084    0.266774
     20          1           0       -1.211465    0.138584   -2.085513
     21          1           0       -1.394834   -1.690073   -2.430092
     22          1           0       -3.620156   -1.453069    1.290587
     23          1           0       -3.636326    0.246016    1.988558
     24          1           0       -4.601775    0.223811   -0.627051
     25          1           0       -3.356521    1.195265   -1.552825
     26          1           0        0.075814   -3.336013   -0.918640
     27          1           0        3.926045    1.682659    0.746051
     28          1           0       -2.054373   -1.565671    2.783428
     29          1           0       -4.622382    2.481573   -0.124830
     30          1           0        1.311426    3.646029   -0.671300
     31          1           0        2.562354    3.692548    0.431978
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6193236      0.2655228      0.2256507
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.8181851429 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.138913392794     A.U. after   13 cycles
             Convg  =    0.6602D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000559829   -0.001061358    0.000904143
      2        8          -0.000128362   -0.000449645    0.000045266
      3        8          -0.000183904    0.000556156   -0.000311085
      4        8          -0.000534276   -0.000130789    0.000385868
      5        7          -0.000120348    0.000326960    0.000614783
      6        7           0.000112513   -0.000145455   -0.000616883
      7        7          -0.000336871    0.000117445    0.000345025
      8        7          -0.000006551   -0.000815882    0.000101681
      9        7           0.000541363   -0.001158840   -0.000284156
     10        6           0.000304572    0.001043478   -0.000398578
     11        6          -0.001191953    0.000254702   -0.000910963
     12        6           0.000856408   -0.000430903   -0.001073395
     13        6          -0.000934408    0.000344427    0.001266980
     14        6           0.001887095    0.001419136    0.000113947
     15        6           0.000437909   -0.001414556   -0.000105794
     16        6           0.000455604   -0.000202993   -0.000142805
     17        6           0.001096457    0.000429185   -0.000630933
     18        6          -0.000025785    0.000622300    0.000049558
     19        1           0.000090319   -0.000431817    0.000086852
     20        1           0.000052937    0.000094619    0.000023690
     21        1           0.000011287    0.000011299   -0.000155122
     22        1          -0.000658459   -0.000394841    0.000612969
     23        1          -0.000500310   -0.000346901    0.000039042
     24        1          -0.000543510   -0.000270241   -0.000190349
     25        1          -0.000162851    0.000488679    0.000207909
     26        1          -0.000115049    0.000045701    0.000167823
     27        1          -0.000085160    0.000232982   -0.000148789
     28        1          -0.000305387    0.000304956   -0.000301260
     29        1          -0.000128440    0.000067787    0.000115851
     30        1          -0.000324254    0.000290161    0.000225795
     31        1          -0.000120417    0.000604246   -0.000037071
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001887095 RMS     0.000556794

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001098891 RMS     0.000220283
 Search for a local minimum.
 Step number  17 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   12   13   14   15   16
                                                     17
 DE= -7.64D-05 DEPred=-4.07D-05 R= 1.88D+00
 SS=  1.41D+00  RLast= 2.60D-01 DXNew= 5.0454D+00 7.8096D-01
 Trust test= 1.88D+00 RLast= 2.60D-01 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00041   0.00284   0.00603   0.00983   0.01318
     Eigenvalues ---    0.01381   0.01397   0.01558   0.01625   0.01667
     Eigenvalues ---    0.01910   0.01993   0.02028   0.02083   0.02110
     Eigenvalues ---    0.02220   0.02336   0.02381   0.02642   0.03308
     Eigenvalues ---    0.03496   0.03579   0.04028   0.04562   0.04843
     Eigenvalues ---    0.05601   0.05884   0.06305   0.06644   0.06940
     Eigenvalues ---    0.07768   0.08045   0.09471   0.11157   0.11459
     Eigenvalues ---    0.12375   0.13208   0.14311   0.14600   0.15731
     Eigenvalues ---    0.16016   0.16059   0.16110   0.16273   0.16974
     Eigenvalues ---    0.21185   0.23247   0.23906   0.24178   0.24572
     Eigenvalues ---    0.24963   0.25051   0.25136   0.26111   0.26580
     Eigenvalues ---    0.27783   0.29858   0.30348   0.31802   0.34069
     Eigenvalues ---    0.34290   0.34368   0.34596   0.35360   0.35885
     Eigenvalues ---    0.39267   0.39922   0.40361   0.41978   0.42956
     Eigenvalues ---    0.43437   0.44806   0.45292   0.45640   0.46410
     Eigenvalues ---    0.48822   0.50251   0.52606   0.52729   0.52899
     Eigenvalues ---    0.53114   0.56791   0.58927   0.61086   0.69629
     Eigenvalues ---    0.87952   0.985671000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-1.77432459D-05.
 DIIS coeffs:      1.95193     -0.08995     -0.93078     -0.17981      0.24861
 Iteration  1 RMS(Cart)=  0.05993307 RMS(Int)=  0.00370058
 Iteration  2 RMS(Cart)=  0.00361305 RMS(Int)=  0.00129949
 Iteration  3 RMS(Cart)=  0.00004198 RMS(Int)=  0.00129897
 Iteration  4 RMS(Cart)=  0.00000011 RMS(Int)=  0.00129897
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70771  -0.00052   0.00182  -0.00004   0.00178   2.70949
    R2        2.68337   0.00110  -0.00089  -0.00014  -0.00103   2.68235
    R3        2.67515   0.00023  -0.00187   0.00016  -0.00171   2.67345
    R4        1.82129  -0.00025  -0.00031  -0.00017  -0.00048   1.82081
    R5        2.67935  -0.00068   0.00094   0.00098   0.00192   2.68127
    R6        1.82281  -0.00018  -0.00040   0.00003  -0.00037   1.82244
    R7        2.34062   0.00066   0.00049   0.00001   0.00050   2.34112
    R8        2.71578  -0.00032  -0.00081   0.00025  -0.00056   2.71522
    R9        2.64881  -0.00010   0.00057   0.00023   0.00085   2.64967
   R10        2.68595  -0.00028   0.00076   0.00017   0.00099   2.68694
   R11        2.64376  -0.00037   0.00030  -0.00028  -0.00005   2.64371
   R12        2.53742  -0.00001   0.00026  -0.00001   0.00023   2.53764
   R13        2.61369  -0.00039   0.00129  -0.00023   0.00107   2.61476
   R14        2.56204  -0.00022  -0.00143  -0.00030  -0.00173   2.56031
   R15        2.68867   0.00027  -0.00289  -0.00016  -0.00306   2.68562
   R16        2.66106  -0.00009   0.00110   0.00024   0.00134   2.66240
   R17        1.88415  -0.00009  -0.00074   0.00001  -0.00073   1.88342
   R18        2.67430   0.00026   0.00158   0.00116   0.00274   2.67705
   R19        1.88767  -0.00041   0.00071   0.00018   0.00089   1.88856
   R20        1.88431  -0.00051   0.00047   0.00019   0.00066   1.88497
   R21        2.89272   0.00001  -0.00032   0.00083   0.00152   2.89425
   R22        2.90046  -0.00035  -0.00055   0.00124   0.00101   2.90147
   R23        2.12072   0.00017  -0.00031   0.00015  -0.00016   2.12056
   R24        2.12970  -0.00007   0.00181  -0.00024   0.00157   2.13127
   R25        2.13789   0.00003   0.00180  -0.00036   0.00144   2.13933
   R26        2.71896   0.00064  -0.00172   0.00060  -0.00114   2.71783
   R27        2.73700  -0.00024   0.00159  -0.00041   0.00118   2.73819
   R28        2.11975  -0.00055   0.00077  -0.00067   0.00165   2.12141
   R29        2.12498  -0.00005   0.00156   0.00011   0.00167   2.12665
   R30        5.16331  -0.00014  -0.04326  -0.01684  -0.06077   5.10254
   R31        5.55583   0.00038   0.01846   0.01717   0.03389   5.58972
   R32        2.12220  -0.00031   0.00059  -0.00062   0.00279   2.12499
   R33        2.12130   0.00001   0.00001  -0.00003  -0.00002   2.12128
   R34        2.07001   0.00005   0.00017  -0.00008   0.00010   2.07011
    A1        2.01288   0.00038  -0.00086  -0.00030  -0.00116   2.01172
    A2        1.86933   0.00010   0.00233   0.00180   0.00413   1.87346
    A3        1.85798  -0.00010  -0.00075   0.00137   0.00062   1.85860
    A4        2.22843  -0.00047   0.00030  -0.00031  -0.00044   2.22799
    A5        2.20813   0.00025  -0.00153  -0.00026  -0.00220   2.20593
    A6        1.84081   0.00021  -0.00125  -0.00040  -0.00180   1.83901
    A7        1.83024   0.00025  -0.00052  -0.00012  -0.00066   1.82958
    A8        1.99534   0.00019   0.00010   0.00014   0.00025   1.99559
    A9        2.14475  -0.00021  -0.00098  -0.00010  -0.00110   2.14364
   A10        2.04160   0.00007   0.00289  -0.00012   0.00274   2.04434
   A11        2.09511   0.00013  -0.00129   0.00018  -0.00113   2.09398
   A12        1.99658  -0.00016  -0.00187  -0.00122  -0.00312   1.99346
   A13        2.00954  -0.00017  -0.00193  -0.00169  -0.00366   2.00588
   A14        1.97972   0.00033  -0.00287  -0.00079  -0.00371   1.97601
   A15        1.86795  -0.00028   0.00112   0.00034   0.00208   1.87003
   A16        1.86904   0.00015  -0.00216   0.00121  -0.00256   1.86647
   A17        1.94808   0.00010  -0.00020   0.00036   0.00013   1.94821
   A18        1.92562   0.00022  -0.00536  -0.00035  -0.00582   1.91980
   A19        1.91953  -0.00003   0.00446  -0.00054   0.00342   1.92295
   A20        1.93212  -0.00015   0.00184  -0.00094   0.00244   1.93456
   A21        1.98611  -0.00059   0.00115  -0.00073   0.00042   1.98653
   A22        1.93603   0.00016  -0.00056  -0.00004  -0.00060   1.93543
   A23        1.80008   0.00017   0.00166  -0.00065   0.00101   1.80110
   A24        1.90093   0.00018   0.00007   0.00074   0.00081   1.90174
   A25        1.88833   0.00021  -0.00236   0.00061  -0.00175   1.88658
   A26        1.95101  -0.00014   0.00003   0.00001   0.00004   1.95106
   A27        2.24894   0.00018  -0.00006  -0.00004  -0.00017   2.24876
   A28        1.84684  -0.00018   0.00094   0.00004   0.00106   1.84791
   A29        2.18728   0.00000  -0.00094  -0.00001  -0.00099   2.18628
   A30        1.92770  -0.00018   0.00024   0.00002   0.00024   1.92794
   A31        2.27432   0.00049  -0.00053   0.00025  -0.00029   2.27404
   A32        2.08116  -0.00031   0.00029  -0.00026   0.00005   2.08121
   A33        1.88393  -0.00038   0.00613   0.00152   0.01062   1.89454
   A34        1.95348  -0.00001   0.00557   0.00262   0.00293   1.95640
   A35        1.89834   0.00003  -0.00375  -0.00410  -0.00466   1.89368
   A36        2.81390  -0.00058   0.02352   0.00715   0.02334   2.83724
   A37        1.91292   0.00023  -0.00175   0.00103  -0.00260   1.91032
   A38        1.89908  -0.00002  -0.00147  -0.00107  -0.00199   1.89708
   A39        0.93008  -0.00019   0.01297   0.00502   0.01787   0.94796
   A40        1.91511   0.00015  -0.00471  -0.00011  -0.00427   1.91085
   A41        1.36195   0.00038   0.01920   0.01214   0.03111   1.39306
   A42        1.41459   0.00019  -0.04327  -0.01855  -0.06032   1.35427
   A43        1.87026   0.00012  -0.00396   0.00027  -0.00318   1.86708
   A44        1.83051   0.00013   0.02682   0.01582   0.04230   1.87281
   A45        1.92514   0.00010  -0.00215  -0.00101  -0.00194   1.92320
   A46        1.92215   0.00007  -0.00113   0.00074  -0.00061   1.92154
   A47        0.80646  -0.00017  -0.00643  -0.00455  -0.01067   0.79578
   A48        1.92368  -0.00009   0.00114  -0.00007  -0.00112   1.92256
   A49        1.91614  -0.00011   0.00421   0.00012   0.00544   1.92159
   A50        1.19036   0.00010  -0.00783  -0.00294  -0.01047   1.17988
   A51        2.49403  -0.00024  -0.02404  -0.01599  -0.03962   2.45441
   A52        1.90632  -0.00008   0.00185  -0.00003   0.00136   1.90767
   A53        1.97853  -0.00011   0.00050   0.00040   0.00097   1.97951
   A54        2.10795   0.00026   0.00024   0.00024   0.00040   2.10835
   A55        2.19669  -0.00015  -0.00075  -0.00065  -0.00148   2.19521
   A56        2.05192  -0.00025   0.00252   0.00010   0.00261   2.05453
   A57        2.24622  -0.00003  -0.00320  -0.00040  -0.00360   2.24262
   A58        1.98505   0.00028   0.00069   0.00030   0.00099   1.98604
   A59        2.17213   0.00004   0.00086  -0.00005   0.00082   2.17295
   A60        2.06487  -0.00004   0.00061   0.00015   0.00076   2.06562
   A61        2.04500   0.00000  -0.00150  -0.00013  -0.00163   2.04338
   A62        0.99879  -0.00018  -0.01273  -0.00717  -0.01861   0.98018
   A63        1.16986   0.00010   0.01409   0.00777   0.02246   1.19232
    D1       -2.53646   0.00005   0.01719   0.00898   0.02603  -2.51043
    D2        1.68180  -0.00014   0.02398   0.00859   0.03306   1.71486
    D3       -0.43541  -0.00011   0.02324   0.00875   0.03164  -0.40377
    D4        1.43465  -0.00009   0.02745   0.00165   0.02910   1.46375
    D5       -0.71603  -0.00001   0.02693   0.00125   0.02818  -0.68785
    D6       -2.80726  -0.00003   0.02621   0.00163   0.02784  -2.77942
    D7       -2.55900   0.00017   0.08936   0.05611   0.14944  -2.40956
    D8       -0.45248   0.00020   0.09458   0.06000   0.15512  -0.29737
    D9        1.66643   0.00040   0.08972   0.05877   0.14848   1.81491
   D10       -2.53499   0.00003  -0.03345  -0.01016  -0.04811  -2.58309
   D11        3.12409   0.00003  -0.00717  -0.00277  -0.00882   3.11527
   D12       -2.31900  -0.00012  -0.00896  -0.00472  -0.01392  -2.33292
   D13       -1.06483   0.00004  -0.00943  -0.00327  -0.01318  -1.07801
   D14        1.04060   0.00005  -0.00925  -0.00348  -0.01314   1.02747
   D15       -1.75398   0.00001   0.02892   0.00950   0.03841  -1.71556
   D16        0.41573  -0.00007   0.02907   0.00949   0.03856   0.45428
   D17        2.53991   0.00000   0.02773   0.01032   0.03804   2.57794
   D18        1.25472  -0.00002  -0.00351  -0.00148  -0.00498   1.24975
   D19       -2.85876  -0.00009  -0.00335  -0.00149  -0.00483  -2.86359
   D20       -0.73458  -0.00003  -0.00470  -0.00066  -0.00535  -0.73993
   D21       -0.09520   0.00002  -0.02971  -0.00854  -0.03827  -0.13347
   D22        3.06341   0.00003  -0.02486  -0.00786  -0.03275   3.03066
   D23       -3.12607   0.00003  -0.00265   0.00060  -0.00205  -3.12813
   D24        0.03253   0.00003   0.00219   0.00128   0.00346   0.03600
   D25       -3.06626  -0.00003   0.02398   0.00629   0.03022  -3.03604
   D26        0.08086   0.00003   0.03031   0.00985   0.04013   0.12099
   D27       -0.03369  -0.00009  -0.00254  -0.00271  -0.00524  -0.03894
   D28        3.11343  -0.00003   0.00379   0.00085   0.00467   3.11809
   D29        0.00301  -0.00009  -0.00022  -0.00197  -0.00218   0.00083
   D30       -3.14011  -0.00004   0.00007  -0.00108  -0.00101  -3.14113
   D31        0.01898   0.00011   0.00173   0.00289   0.00462   0.02360
   D32       -3.12847   0.00004  -0.00499  -0.00088  -0.00587  -3.13434
   D33       -3.10223   0.00001   0.00414   0.00030   0.00444  -3.09779
   D34        0.01930   0.00001  -0.00156  -0.00049  -0.00204   0.01726
   D35       -0.03704  -0.00003  -0.00012   0.00048   0.00035  -0.03669
   D36        3.05073   0.00006  -0.00060  -0.00022  -0.00083   3.04991
   D37        3.11991  -0.00003   0.00071   0.00024   0.00095   3.12087
   D38       -0.02443  -0.00003   0.00118  -0.00005   0.00113  -0.02329
   D39        0.04149   0.00009  -0.01004   0.00110  -0.00896   0.03254
   D40       -3.10285   0.00009  -0.00956   0.00081  -0.00878  -3.11162
   D41        0.04259   0.00004   0.00022  -0.00023  -0.00001   0.04259
   D42       -3.04574  -0.00005   0.00064   0.00045   0.00110  -3.04465
   D43        3.11915  -0.00009   0.01146  -0.00113   0.01031   3.12946
   D44        0.03081  -0.00018   0.01188  -0.00045   0.01141   0.04222
   D45        0.17036  -0.00007  -0.01000  -0.00487  -0.01489   0.15547
   D46       -3.02111   0.00001  -0.01038  -0.00552  -0.01591  -3.03703
   D47        2.50972   0.00008  -0.01863  -0.00927  -0.02788   2.48184
   D48       -0.68175   0.00017  -0.01901  -0.00991  -0.02890  -0.71066
   D49        1.50979  -0.00008   0.04659   0.01902   0.06046   1.57025
   D50       -0.62191   0.00003   0.03706   0.01424   0.05179  -0.57012
   D51       -2.71611  -0.00028   0.04475   0.01440   0.05973  -2.65638
   D52       -1.62216  -0.00012  -0.00722  -0.00782  -0.01293  -1.63509
   D53       -2.74569   0.00006   0.04184   0.02046   0.05555  -2.69014
   D54        1.40580   0.00017   0.03230   0.01569   0.04688   1.45268
   D55       -0.68841  -0.00014   0.04000   0.01585   0.05481  -0.63359
   D56        0.40554   0.00002  -0.01198  -0.00638  -0.01784   0.38770
   D57       -0.60938  -0.00001   0.04358   0.01869   0.05702  -0.55236
   D58       -2.74107   0.00010   0.03405   0.01391   0.04835  -2.69272
   D59        1.44791  -0.00021   0.04174   0.01407   0.05629   1.50419
   D60        2.54186  -0.00005  -0.01023  -0.00815  -0.01637   2.52549
   D61       -3.12240   0.00003   0.03156   0.02000   0.05117  -3.07123
   D62        1.51360  -0.00001  -0.00816  -0.00090  -0.00919   1.50441
   D63        1.06558  -0.00011   0.03591   0.02110   0.05605   1.12164
   D64       -1.03506   0.00012   0.03024   0.02111   0.05160  -0.98346
   D65        1.13376   0.00016   0.03429   0.01910   0.05316   1.18692
   D66       -0.51343   0.00012  -0.00544  -0.00180  -0.00719  -0.52062
   D67       -0.96145   0.00002   0.03863   0.02020   0.05805  -0.90340
   D68       -3.06209   0.00024   0.03297   0.02021   0.05359  -3.00849
   D69       -0.99514   0.00015   0.03104   0.02065   0.05115  -0.94399
   D70       -2.64233   0.00012  -0.00868  -0.00025  -0.00920  -2.65153
   D71       -3.09035   0.00002   0.03538   0.02175   0.05604  -3.03431
   D72        1.09220   0.00024   0.02972   0.02176   0.05158   1.14378
   D73       -0.02322   0.00004  -0.00131   0.00038  -0.00094  -0.02416
   D74        3.11971   0.00000  -0.00157  -0.00039  -0.00196   3.11774
   D75        3.13461   0.00004   0.00330   0.00102   0.00431   3.13892
   D76       -0.00565   0.00000   0.00305   0.00025   0.00329  -0.00236
   D77        0.00579  -0.00004  -0.00235  -0.00124  -0.00359   0.00221
   D78       -3.13268  -0.00004  -0.00290  -0.00091  -0.00380  -3.13648
   D79       -3.13744   0.00001  -0.00203  -0.00029  -0.00233  -3.13977
   D80        0.00727   0.00001  -0.00259   0.00004  -0.00255   0.00472
   D81       -2.70135   0.00042  -0.01871  -0.00756  -0.02434  -2.72570
   D82       -0.61176   0.00009  -0.00867  -0.00329  -0.01087  -0.62263
   D83        1.47262   0.00030  -0.01444  -0.00404  -0.01747   1.45515
   D84        0.14929  -0.00003   0.02393   0.01131   0.03461   0.18390
   D85       -0.60986   0.00020   0.16966   0.09014   0.26356  -0.34630
   D86       -0.58136   0.00004   0.02154   0.01136   0.03213  -0.54923
   D87       -2.77804  -0.00006   0.05649   0.02688   0.08091  -2.69713
   D88        1.54165  -0.00006   0.05318   0.02467   0.07678   1.61843
   D89       -0.89542   0.00006   0.05196   0.02439   0.07677  -0.81865
   D90        0.84430   0.00008   0.02126   0.00962   0.03107   0.87537
   D91       -2.75043  -0.00002   0.06447   0.03133   0.09524  -2.65519
   D92        1.90283  -0.00009   0.06417   0.03004   0.09298   1.99580
   D93       -1.57484  -0.00021  -0.00615  -0.00693  -0.01376  -1.58860
   D94        0.48692  -0.00006  -0.01165  -0.00726  -0.01955   0.46737
   D95        0.14344  -0.00006   0.02218   0.01025   0.03116   0.17460
   D96        2.59346  -0.00030  -0.00459  -0.00718  -0.01265   2.58081
         Item               Value     Threshold  Converged?
 Maximum Force            0.001099     0.000450     NO 
 RMS     Force            0.000220     0.000300     YES
 Maximum Displacement     0.361802     0.001800     NO 
 RMS     Displacement     0.062032     0.001200     NO 
 Predicted change in Energy=-7.287399D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.391733    1.392749    0.102222
      2          8           0        2.178706   -0.832619    2.213384
      3          8           0        4.297386   -1.452303   -1.044581
      4          8           0       -3.906467   -0.567456    1.554513
      5          7           0        0.004961    1.452733   -0.060064
      6          7           0       -1.691728    1.638352    1.498608
      7          7           0       -0.702007   -0.709502   -1.127393
      8          7           0       -2.764960   -1.576624   -0.139816
      9          7           0       -1.726602   -2.661410   -2.024972
     10          6           0        2.796180    0.017715    0.063640
     11          6           0        1.265041    1.715484   -0.698532
     12          6           0       -0.820634    0.331241   -0.223335
     13          6           0       -1.877724    0.477127    0.740891
     14          6           0        3.280837   -0.349952    1.469212
     15          6           0        3.958775   -0.078829   -0.934598
     16          6           0       -0.563811    2.185672    1.017437
     17          6           0       -2.923968   -0.523525    0.801149
     18          6           0       -1.701812   -1.621591   -1.063198
     19          1           0        1.950593   -0.653626   -0.242148
     20          1           0        1.299493    1.164510   -1.682003
     21          1           0        1.360772    2.834575   -0.840273
     22          1           0        3.753152    0.548491    1.948744
     23          1           0        4.042571   -1.173956    1.384065
     24          1           0        4.840838    0.509605   -0.560159
     25          1           0        3.642939    0.321821   -1.934504
     26          1           0       -0.097819    3.110547    1.374475
     27          1           0       -3.471633   -2.279166   -0.159447
     28          1           0        2.241008   -0.453987    3.097208
     29          1           0        5.011322   -1.507349   -1.690581
     30          1           0       -0.908363   -2.710624   -2.596664
     31          1           0       -2.016680   -3.549804   -1.676278
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.074841   0.000000
     3  O    3.611231   3.935372   0.000000
     4  O    6.754175   6.126479   8.651095   0.000000
     5  N    2.393036   3.888003   5.275739   4.689061   0.000000
     6  N    4.322600   4.647243   7.203433   3.126305   2.311421
     7  N    3.937340   4.412987   5.054952   4.181071   2.512819
     8  N    5.955438   5.525480   7.121150   2.278641   4.105585
     9  N    6.158072   6.046451   6.221860   4.684993   4.877022
    10  C    1.433800   2.392852   2.375443   6.891342   3.140937
    11  C    1.419436   3.975785   4.398834   6.085435   1.436831
    12  C    3.398837   4.035865   5.481752   3.672977   1.402144
    13  C    4.412995   4.509800   6.711378   2.422588   2.266680
    14  C    2.386666   1.414726   2.927065   7.191100   4.039768
    15  C    2.386663   3.694135   1.418867   8.264167   4.329335
    16  C    3.193992   4.249914   6.412333   4.363658   1.421868
    17  C    5.693618   5.303510   7.511145   1.238867   3.636744
    18  C    5.215511   5.139736   6.001615   3.581077   3.656613
    19  H    2.121520   2.472592   2.605613   6.127035   2.873220
    20  H    2.104410   4.464928   4.030059   6.369989   2.095131
    21  H    2.007496   4.841709   5.200266   6.712125   2.087208
    22  H    2.444561   2.111014   3.641341   7.750517   4.347632
    23  H    3.310040   2.068399   2.457790   7.973964   5.028649
    24  H    2.686412   4.071984   2.092627   9.063512   4.952303
    25  H    2.619285   4.547711   2.089923   8.364065   4.245866
    26  H    3.281361   4.629783   6.781538   5.297728   2.194724
    27  H    6.923185   6.296757   7.862876   2.461034   5.101338
    28  H    3.521802   0.963529   4.730723   6.339103   4.313219
    29  H    4.299646   4.870310   0.964391   9.536299   6.040226
    30  H    5.917119   6.016101   5.576035   5.551042   4.960045
    31  H    6.857551   6.333548   6.683261   4.785780   5.632455
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658941   0.000000
     8  N    3.764616   2.446014   0.000000
     9  N    5.559208   2.380207   2.410137   0.000000
    10  C    4.982662   3.766261   5.788747   5.656463   0.000000
    11  C    3.684543   3.151787   5.233646   5.465032   2.409920
    12  C    2.330758   1.383669   2.725313   3.608689   3.641703
    13  C    1.398990   2.506169   2.404314   4.186078   4.745009
    14  C    5.355429   4.768090   6.375371   6.528906   1.531569
    15  C    6.387284   4.707208   6.934240   6.338940   1.535392
    16  C    1.342863   3.605749   4.509896   5.839738   4.110876
    17  C    2.584294   2.948045   1.421167   3.740481   5.792836
    18  C    4.146104   1.354856   1.408879   1.416633   4.918233
    19  H    4.642187   2.796974   4.806124   4.553177   1.122152
    20  H    4.391836   2.797413   5.139255   4.890046   2.569529
    21  H    4.027291   4.110716   6.080377   6.414144   3.288184
    22  H    5.571099   5.558202   7.166867   7.491435   2.179710
    23  H    6.387831   5.388336   6.987620   6.864213   2.171887
    24  H    6.941687   5.703605   7.897924   7.438568   2.193561
    25  H    6.479057   4.538018   6.919983   6.143275   2.191360
    26  H    2.173319   4.606210   5.601455   6.893814   4.433862
    27  H    4.611307   3.327400   0.996663   2.582911   6.679140
    28  H    4.732845   5.154986   6.066165   6.844807   3.119816
    29  H    8.062087   5.796195   7.929706   6.844217   3.210914
    30  H    6.024825   2.491150   3.281617   0.999384   5.314575
    31  H    6.091178   3.177570   2.610378   0.997485   6.238440
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.547937   0.000000
    13  C    3.671844   1.438212   0.000000
    14  C    3.609512   4.488965   5.274966   0.000000
    15  C    3.245226   4.849413   6.097629   2.512253   0.000000
    16  C    2.551534   2.245971   2.173010   4.627613   5.421456
    17  C    4.980964   2.490824   1.448986   6.243079   7.112153
    18  C    4.480097   2.301173   2.773139   5.732098   5.868466
    19  H    2.508177   2.941091   4.111080   2.188726   2.200608
    20  H    1.127819   2.704994   4.054334   4.018641   3.029239
    21  H    1.132086   3.377251   4.306448   4.377395   3.904670
    22  H    3.815841   5.068002   5.759407   1.122601   2.957951
    23  H    4.516719   5.338550   6.179777   1.125376   2.565643
    24  H    3.776191   5.674287   6.843454   2.700146   1.124498
    25  H    3.020649   4.780342   6.136740   3.488220   1.122535
    26  H    2.846217   3.286336   3.241049   4.837287   5.653309
    27  H    6.219640   3.721035   3.308822   7.209039   7.788023
    28  H    4.479593   4.584347   4.835614   1.934538   4.398514
    29  H    5.040381   6.288477   7.570281   3.783972   1.928739
    30  H    5.283657   3.859188   4.716004   6.297104   5.777357
    31  H    6.280839   4.313244   4.698743   6.942395   6.950095
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599565   0.000000
    18  C    4.485458   2.484996   0.000000
    19  H    3.996297   4.986655   3.866670   0.000000
    20  H    3.435353   5.182001   4.141631   2.408886   0.000000
    21  H    2.752486   5.685956   5.411703   3.587923   1.871198
    22  H    4.709975   6.859309   6.598309   3.081285   4.425183
    23  H    5.713166   7.021076   6.259985   2.700313   4.732196
    24  H    5.874371   7.950643   6.899371   3.131734   3.772077
    25  H    5.466684   7.163984   5.753467   2.584492   2.503122
    26  H    1.095454   4.639214   5.559512   4.580226   3.883504
    27  H    5.456671   2.074839   2.093188   5.661249   6.077888
    28  H    4.377243   5.652760   5.849624   3.357901   5.132917
    29  H    7.214837   8.375288   6.743354   3.492115   4.573465
    30  H    6.095421   4.515662   2.041341   4.236581   4.552791
    31  H    6.500969   4.014869   2.047685   5.117013   5.763835
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.327618   0.000000
    23  H    5.311125   1.835606   0.000000
    24  H    4.194617   2.734807   2.692882   0.000000
    25  H    3.566450   3.891419   3.661960   1.832771   0.000000
    26  H    2.666225   4.660890   5.958178   5.907457   5.720106
    27  H    7.068664   8.039753   7.750302   8.776958   7.780301
    28  H    5.205114   2.147210   2.588212   4.589549   5.280664
    29  H    5.736014   4.365107   3.240846   2.318410   2.297353
    30  H    6.243647   7.280955   6.536001   6.897141   5.508950
    31  H    7.270927   7.951589   7.192001   8.046744   6.862029
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540990   0.000000
    28  H    4.598241   6.824320   0.000000
    29  H    7.538094   8.654513   5.630909   0.000000
    30  H    7.093164   3.563220   6.887027   6.108317   0.000000
    31  H    7.572939   2.456050   7.106206   7.318787   1.667243
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.265077   -1.127666   -0.676239
      2          8           0       -1.753470   -0.568368    2.303709
      3          8           0       -3.958932    1.934377    0.215803
      4          8           0        4.245341   -0.675542    1.064139
      5          7           0        0.096312   -1.190230   -1.059053
      6          7           0        1.840960   -2.328928   -0.057936
      7          7           0        0.943879    1.153070   -0.735273
      8          7           0        3.120709    1.184326    0.379814
      9          7           0        2.096506    3.212282   -0.424650
     10          6           0       -2.545537    0.027303    0.125741
     11          6           0       -1.210973   -0.972496   -1.614102
     12          6           0        1.010848   -0.223871   -0.616578
     13          6           0        2.094774   -0.953796   -0.015938
     14          6           0       -2.928388   -0.474221    1.521306
     15          6           0       -3.740464    0.741943   -0.521459
     16          6           0        0.646962   -2.439694   -0.662405
     17          6           0        3.228477   -0.226037    0.517584
     18          6           0        2.023601    1.808896   -0.245651
     19          1           0       -1.658326    0.711356    0.190190
     20          1           0       -1.242009    0.050235   -2.088479
     21          1           0       -1.413573   -1.791921   -2.368500
     22          1           0       -3.456504   -1.460823    1.432169
     23          1           0       -3.616058    0.277836    1.998789
     24          1           0       -4.653268    0.086598   -0.478960
     25          1           0       -3.509415    0.987353   -1.592195
     26          1           0        0.116988   -3.376407   -0.866654
     27          1           0        3.886012    1.732743    0.706748
     28          1           0       -1.807877   -1.388827    2.805980
     29          1           0       -4.694658    2.389077   -0.210818
     30          1           0        1.259992    3.623582   -0.784990
     31          1           0        2.481442    3.714993    0.346117
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6201932      0.2665766      0.2273994
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.4269231545 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.139025805250     A.U. after   14 cycles
             Convg  =    0.5170D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000757214   -0.001839603    0.001420366
      2        8           0.000096469   -0.001031037   -0.000353492
      3        8          -0.000411477    0.001291452   -0.000143781
      4        8          -0.000413286   -0.000380683    0.000167813
      5        7          -0.000223632   -0.000208014    0.001444592
      6        7           0.000548031   -0.000228837   -0.000661562
      7        7          -0.000031995    0.000968381    0.000789054
      8        7           0.001037734   -0.001317958   -0.000705541
      9        7           0.000809544   -0.000847750    0.000056385
     10        6           0.000757240    0.001622586   -0.000191562
     11        6          -0.001096544    0.001007058   -0.002126559
     12        6           0.000970570   -0.000905470   -0.002003626
     13        6          -0.001280926    0.000279148    0.001238881
     14        6           0.002707977    0.002418647    0.000478464
     15        6           0.001088187   -0.002055902   -0.000189342
     16        6           0.000218214    0.000218203   -0.000240515
     17        6           0.000711215    0.001420016    0.000316178
     18        6          -0.000781177   -0.000291261   -0.000142088
     19        1           0.000348407   -0.000541795    0.000158200
     20        1          -0.000177054    0.000404772    0.000355633
     21        1          -0.000089566   -0.000416831   -0.000144108
     22        1          -0.000839948   -0.000902516    0.000356263
     23        1          -0.001412810   -0.000542858    0.000289069
     24        1          -0.001285306   -0.000575725   -0.000775950
     25        1          -0.000368218    0.000536067    0.000641886
     26        1          -0.000013098   -0.000044339    0.000194380
     27        1          -0.000460089    0.000184165   -0.000149076
     28        1          -0.000477851    0.000665386   -0.000399283
     29        1          -0.000026095    0.000160491    0.000077706
     30        1          -0.000410476    0.000291844    0.000288067
     31        1          -0.000251256    0.000662363   -0.000046454
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002707977 RMS     0.000869884

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001693962 RMS     0.000375144
 Search for a local minimum.
 Step number  18 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   17   18
 DE= -1.12D-04 DEPred=-7.29D-05 R= 1.54D+00
 SS=  1.41D+00  RLast= 5.19D-01 DXNew= 5.0454D+00 1.5567D+00
 Trust test= 1.54D+00 RLast= 5.19D-01 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00020   0.00280   0.00613   0.00978   0.01320
     Eigenvalues ---    0.01383   0.01402   0.01571   0.01625   0.01669
     Eigenvalues ---    0.01912   0.01993   0.02019   0.02100   0.02167
     Eigenvalues ---    0.02219   0.02362   0.02381   0.02705   0.03329
     Eigenvalues ---    0.03495   0.03673   0.04061   0.04490   0.04909
     Eigenvalues ---    0.05595   0.05744   0.06267   0.06640   0.06879
     Eigenvalues ---    0.07770   0.08062   0.09735   0.11026   0.11356
     Eigenvalues ---    0.12332   0.12894   0.14442   0.14648   0.15916
     Eigenvalues ---    0.16018   0.16054   0.16170   0.16244   0.16980
     Eigenvalues ---    0.21216   0.23298   0.24003   0.24165   0.24614
     Eigenvalues ---    0.24949   0.25050   0.25130   0.26158   0.26539
     Eigenvalues ---    0.27704   0.29861   0.30387   0.32045   0.34084
     Eigenvalues ---    0.34295   0.34381   0.34614   0.35574   0.35880
     Eigenvalues ---    0.39406   0.39949   0.40692   0.41979   0.43007
     Eigenvalues ---    0.43550   0.44798   0.45292   0.45657   0.46354
     Eigenvalues ---    0.48810   0.50186   0.52556   0.52787   0.52910
     Eigenvalues ---    0.53168   0.57095   0.59568   0.61453   0.73960
     Eigenvalues ---    0.87850   0.981191000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-4.22583556D-05.
 DIIS coeffs:      0.00664      3.07820     -1.12276     -0.97144      0.00936
 Iteration  1 RMS(Cart)=  0.05577931 RMS(Int)=  0.00362617
 Iteration  2 RMS(Cart)=  0.00283371 RMS(Int)=  0.00280899
 Iteration  3 RMS(Cart)=  0.00002313 RMS(Int)=  0.00280892
 Iteration  4 RMS(Cart)=  0.00000025 RMS(Int)=  0.00280892
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70949  -0.00095   0.00149   0.00029   0.00177   2.71126
    R2        2.68235   0.00169  -0.00143   0.00017  -0.00126   2.68109
    R3        2.67345   0.00003  -0.00180   0.00017  -0.00163   2.67181
    R4        1.82081  -0.00014   0.00004  -0.00043  -0.00039   1.82042
    R5        2.68127  -0.00150   0.00089   0.00093   0.00182   2.68309
    R6        1.82244  -0.00008  -0.00016  -0.00016  -0.00032   1.82211
    R7        2.34112   0.00044   0.00017   0.00023   0.00040   2.34152
    R8        2.71522  -0.00010  -0.00045  -0.00004  -0.00049   2.71473
    R9        2.64967  -0.00006   0.00041   0.00031   0.00085   2.65052
   R10        2.68694  -0.00035   0.00079   0.00012   0.00103   2.68797
   R11        2.64371  -0.00026   0.00084  -0.00069  -0.00002   2.64369
   R12        2.53764  -0.00018   0.00021   0.00005   0.00022   2.53787
   R13        2.61476  -0.00093   0.00125  -0.00016   0.00110   2.61586
   R14        2.56031   0.00031  -0.00073  -0.00078  -0.00151   2.55880
   R15        2.68562   0.00113  -0.00213  -0.00078  -0.00291   2.68270
   R16        2.66240  -0.00056   0.00060   0.00065   0.00125   2.66364
   R17        1.88342   0.00020  -0.00049  -0.00020  -0.00069   1.88273
   R18        2.67705  -0.00028   0.00007   0.00227   0.00235   2.67939
   R19        1.88856  -0.00052   0.00062   0.00023   0.00086   1.88942
   R20        1.88497  -0.00053   0.00049   0.00017   0.00066   1.88563
   R21        2.89425  -0.00030  -0.00209   0.00227   0.00242   2.89666
   R22        2.90147  -0.00061  -0.00110   0.00161   0.00069   2.90216
   R23        2.12056   0.00002  -0.00063   0.00049  -0.00015   2.12041
   R24        2.13127  -0.00051   0.00151   0.00002   0.00153   2.13280
   R25        2.13933  -0.00040   0.00131   0.00010   0.00141   2.14075
   R26        2.71783   0.00090  -0.00197   0.00078  -0.00125   2.71658
   R27        2.73819  -0.00031   0.00165  -0.00049   0.00117   2.73935
   R28        2.12141  -0.00094   0.00014  -0.00002   0.00328   2.12469
   R29        2.12665  -0.00058   0.00120   0.00037   0.00157   2.12822
   R30        5.10254  -0.00014  -0.02344  -0.02988  -0.05473   5.04781
   R31        5.58972   0.00028   0.00274   0.02795   0.02772   5.61743
   R32        2.12499  -0.00106  -0.00140   0.00109   0.00444   2.12944
   R33        2.12128  -0.00028   0.00000   0.00004   0.00004   2.12132
   R34        2.07011   0.00002   0.00012  -0.00002   0.00010   2.07021
    A1        2.01172   0.00092  -0.00125  -0.00005  -0.00130   2.01042
    A2        1.87346  -0.00005   0.00058   0.00295   0.00354   1.87700
    A3        1.85860  -0.00028  -0.00053   0.00102   0.00049   1.85909
    A4        2.22799  -0.00055   0.00150  -0.00114  -0.00064   2.22735
    A5        2.20593   0.00010  -0.00114  -0.00039  -0.00248   2.20345
    A6        1.83901   0.00046  -0.00076  -0.00077  -0.00188   1.83713
    A7        1.82958   0.00044  -0.00057  -0.00013  -0.00073   1.82885
    A8        1.99559   0.00028  -0.00028   0.00038   0.00015   1.99574
    A9        2.14364  -0.00006  -0.00029  -0.00062  -0.00098   2.14266
   A10        2.04434  -0.00015   0.00223   0.00039   0.00252   2.04686
   A11        2.09398   0.00020  -0.00116   0.00014  -0.00112   2.09285
   A12        1.99346  -0.00013  -0.00050  -0.00214  -0.00272   1.99074
   A13        2.00588  -0.00020  -0.00030  -0.00273  -0.00311   2.00278
   A14        1.97601   0.00038  -0.00232  -0.00117  -0.00361   1.97239
   A15        1.87003  -0.00047   0.00014   0.00113   0.00250   1.87253
   A16        1.86647   0.00021  -0.00167   0.00078  -0.00446   1.86201
   A17        1.94821   0.00020  -0.00078   0.00075   0.00001   1.94822
   A18        1.91980   0.00051  -0.00475  -0.00068  -0.00525   1.91455
   A19        1.92295  -0.00015   0.00525  -0.00122   0.00278   1.92573
   A20        1.93456  -0.00028   0.00151  -0.00066   0.00403   1.93859
   A21        1.98653  -0.00107   0.00190  -0.00117   0.00073   1.98726
   A22        1.93543   0.00056   0.00017  -0.00083  -0.00065   1.93478
   A23        1.80110   0.00030   0.00113  -0.00024   0.00089   1.80199
   A24        1.90174   0.00007  -0.00056   0.00119   0.00063   1.90237
   A25        1.88658   0.00032  -0.00283   0.00105  -0.00178   1.88480
   A26        1.95106  -0.00019   0.00019  -0.00004   0.00014   1.95120
   A27        2.24876   0.00020  -0.00012   0.00000  -0.00028   2.24848
   A28        1.84791  -0.00036   0.00071   0.00021   0.00113   1.84903
   A29        2.18628   0.00016  -0.00062  -0.00024  -0.00096   2.18532
   A30        1.92794  -0.00028   0.00039  -0.00008   0.00027   1.92820
   A31        2.27404   0.00060  -0.00110   0.00064  -0.00046   2.27357
   A32        2.08121  -0.00032   0.00071  -0.00057   0.00020   2.08141
   A33        1.89454  -0.00061   0.00241   0.00421   0.01030   1.90485
   A34        1.95640   0.00023   0.00771   0.00075  -0.00090   1.95550
   A35        1.89368  -0.00024  -0.00246  -0.00501   0.00017   1.89385
   A36        2.83724  -0.00110   0.02326   0.00598   0.01029   2.84753
   A37        1.91032   0.00026  -0.00171   0.00095  -0.00464   1.90567
   A38        1.89708   0.00007  -0.00095  -0.00124  -0.00109   1.89600
   A39        0.94796  -0.00046   0.00734   0.00871   0.01532   0.96328
   A40        1.91085   0.00028  -0.00494   0.00025  -0.00376   1.90708
   A41        1.39306   0.00059   0.00638   0.02092   0.02742   1.42048
   A42        1.35427   0.00052  -0.02524  -0.03038  -0.05203   1.30224
   A43        1.86708   0.00018  -0.00345  -0.00013  -0.00251   1.86457
   A44        1.87281   0.00015   0.01046   0.02680   0.03640   1.90921
   A45        1.92320   0.00006  -0.00260  -0.00052  -0.00035   1.92285
   A46        1.92154   0.00016  -0.00126   0.00082  -0.00091   1.92063
   A47        0.79578  -0.00035  -0.00232  -0.00727  -0.00918   0.78660
   A48        1.92256  -0.00009   0.00253  -0.00120  -0.00326   1.91931
   A49        1.92159  -0.00019   0.00238   0.00154   0.00634   1.92792
   A50        1.17988   0.00028  -0.00494  -0.00473  -0.00868   1.17120
   A51        2.45441  -0.00040  -0.00804  -0.02676  -0.03385   2.42056
   A52        1.90767  -0.00012   0.00238  -0.00048   0.00064   1.90831
   A53        1.97951  -0.00026   0.00030   0.00054   0.00104   1.98055
   A54        2.10835   0.00027  -0.00050   0.00075   0.00010   2.10845
   A55        2.19521  -0.00001   0.00028  -0.00143  -0.00131   2.19390
   A56        2.05453  -0.00047   0.00210   0.00037   0.00245   2.05698
   A57        2.24262   0.00041  -0.00191  -0.00133  -0.00326   2.23935
   A58        1.98604   0.00006  -0.00017   0.00095   0.00081   1.98685
   A59        2.17295  -0.00013   0.00072   0.00006   0.00080   2.17375
   A60        2.06562   0.00008   0.00031   0.00033   0.00061   2.06624
   A61        2.04338   0.00005  -0.00119  -0.00027  -0.00147   2.04190
   A62        0.98018  -0.00017  -0.00615  -0.01153  -0.01508   0.96511
   A63        1.19232   0.00014   0.00527   0.01374   0.02036   1.21268
    D1       -2.51043   0.00016   0.00880   0.01453   0.02324  -2.48719
    D2        1.71486  -0.00030   0.01514   0.01435   0.03035   1.74520
    D3       -0.40377  -0.00021   0.01484   0.01420   0.02828  -0.37549
    D4        1.46375  -0.00026   0.02227   0.00466   0.02693   1.49068
    D5       -0.68785   0.00000   0.02146   0.00461   0.02606  -0.66179
    D6       -2.77942  -0.00022   0.02051   0.00520   0.02571  -2.75371
    D7       -2.40956   0.00030   0.02725   0.09772   0.13316  -2.27640
    D8       -0.29737   0.00036   0.03121   0.10224   0.13374  -0.16363
    D9        1.81491   0.00070   0.02833   0.09965   0.12858   1.94349
   D10       -2.58309   0.00020  -0.01703  -0.01916  -0.04527  -2.62836
   D11        3.11527   0.00009  -0.00477  -0.00416  -0.00652   3.10875
   D12       -2.33292  -0.00024  -0.00361  -0.00837  -0.01272  -2.34564
   D13       -1.07801   0.00013  -0.00534  -0.00598  -0.01213  -1.09014
   D14        1.02747   0.00012  -0.00488  -0.00639  -0.01214   1.01533
   D15       -1.71556  -0.00013   0.01665   0.01791   0.03454  -1.68103
   D16        0.45428  -0.00011   0.01780   0.01691   0.03469   0.48897
   D17        2.57794  -0.00011   0.01598   0.01820   0.03416   2.61210
   D18        1.24975  -0.00003  -0.00221  -0.00185  -0.00404   1.24571
   D19       -2.86359  -0.00001  -0.00105  -0.00286  -0.00389  -2.86748
   D20       -0.73993  -0.00001  -0.00287  -0.00157  -0.00442  -0.74435
   D21       -0.13347   0.00012  -0.01957  -0.01467  -0.03433  -0.16779
   D22        3.03066   0.00008  -0.01593  -0.01324  -0.02927   3.00139
   D23       -3.12813   0.00005  -0.00384   0.00177  -0.00208  -3.13020
   D24        0.03600   0.00000  -0.00020   0.00319   0.00298   0.03898
   D25       -3.03604  -0.00001   0.01845   0.00891   0.02720  -3.00884
   D26        0.12099  -0.00008   0.01758   0.01835   0.03581   0.15680
   D27       -0.03894  -0.00001   0.00304  -0.00733  -0.00427  -0.04321
   D28        3.11809  -0.00008   0.00217   0.00210   0.00434   3.12244
   D29        0.00083  -0.00001   0.00425  -0.00577  -0.00150  -0.00068
   D30       -3.14113  -0.00001   0.00224  -0.00286  -0.00063   3.14142
   D31        0.02360   0.00001  -0.00450   0.00811   0.00360   0.02720
   D32       -3.13434   0.00009  -0.00359  -0.00186  -0.00549  -3.13983
   D33       -3.09779  -0.00002   0.00302   0.00099   0.00399  -3.09381
   D34        0.01726   0.00002  -0.00128  -0.00068  -0.00194   0.01532
   D35       -0.03669  -0.00002   0.00068  -0.00022   0.00044  -0.03625
   D36        3.04991   0.00007  -0.00316   0.00225  -0.00095   3.04896
   D37        3.12087   0.00000   0.00050   0.00055   0.00106   3.12193
   D38       -0.02329  -0.00003   0.00283  -0.00180   0.00104  -0.02225
   D39        0.03254   0.00017  -0.01112   0.00239  -0.00880   0.02374
   D40       -3.11162   0.00014  -0.00879   0.00004  -0.00882  -3.12044
   D41        0.04259   0.00002  -0.00163   0.00154  -0.00009   0.04249
   D42       -3.04465  -0.00007   0.00213  -0.00092   0.00122  -3.04343
   D43        3.12946  -0.00016   0.01052  -0.00034   0.01012   3.13958
   D44        0.04222  -0.00025   0.01428  -0.00280   0.01143   0.05366
   D45        0.15547  -0.00006  -0.00297  -0.01003  -0.01304   0.14243
   D46       -3.03703   0.00002  -0.00648  -0.00774  -0.01425  -3.05128
   D47        2.48184   0.00018  -0.00767  -0.01698  -0.02461   2.45723
   D48       -0.71066   0.00025  -0.01118  -0.01468  -0.02583  -0.73649
   D49        1.57025   0.00000   0.03173   0.02863   0.04969   1.61994
   D50       -0.57012  -0.00006   0.02193   0.02443   0.04718  -0.52294
   D51       -2.65638  -0.00059   0.02964   0.02431   0.05509  -2.60130
   D52       -1.63509  -0.00028  -0.00072  -0.01232  -0.00856  -1.64365
   D53       -2.69014   0.00025   0.02731   0.02982   0.04307  -2.64708
   D54        1.45268   0.00019   0.01751   0.02563   0.04056   1.49323
   D55       -0.63359  -0.00034   0.02522   0.02550   0.04847  -0.58512
   D56        0.38770  -0.00003  -0.00513  -0.01113  -0.01518   0.37252
   D57       -0.55236   0.00014   0.02960   0.02773   0.04647  -0.50589
   D58       -2.69272   0.00008   0.01980   0.02353   0.04396  -2.64876
   D59        1.50419  -0.00046   0.02752   0.02341   0.05187   1.55606
   D60        2.52549  -0.00015  -0.00284  -0.01322  -0.01178   2.51371
   D61       -3.07123  -0.00007   0.00931   0.03532   0.04380  -3.02743
   D62        1.50441  -0.00005  -0.00734  -0.00134  -0.00870   1.49571
   D63        1.12164  -0.00020   0.01312   0.03670   0.04753   1.16917
   D64       -0.98346   0.00012   0.00711   0.03708   0.04476  -0.93870
   D65        1.18692   0.00011   0.01266   0.03390   0.04599   1.23291
   D66       -0.52062   0.00012  -0.00398  -0.00276  -0.00652  -0.52714
   D67       -0.90340  -0.00003   0.01647   0.03528   0.04972  -0.85368
   D68       -3.00849   0.00030   0.01047   0.03566   0.04694  -2.96155
   D69       -0.94399   0.00014   0.00819   0.03634   0.04336  -0.90063
   D70       -2.65153   0.00016  -0.00845  -0.00032  -0.00915  -2.66068
   D71       -3.03431   0.00001   0.01201   0.03773   0.04709  -2.98722
   D72        1.14378   0.00034   0.00600   0.03811   0.04431   1.18809
   D73       -0.02416   0.00001  -0.00252   0.00148  -0.00105  -0.02522
   D74        3.11774   0.00001  -0.00076  -0.00106  -0.00181   3.11593
   D75        3.13892  -0.00003   0.00096   0.00284   0.00376  -3.14051
   D76       -0.00236  -0.00003   0.00272   0.00030   0.00300   0.00064
   D77        0.00221  -0.00001   0.00161  -0.00484  -0.00324  -0.00104
   D78       -3.13648   0.00003  -0.00106  -0.00219  -0.00323  -3.13971
   D79       -3.13977  -0.00001  -0.00055  -0.00172  -0.00231   3.14110
   D80        0.00472   0.00003  -0.00322   0.00094  -0.00230   0.00243
   D81       -2.72570   0.00066  -0.01312  -0.01116  -0.01751  -2.74321
   D82       -0.62263   0.00022  -0.00639  -0.00472  -0.00828  -0.63091
   D83        1.45515   0.00063  -0.01175  -0.00551  -0.01460   1.44055
   D84        0.18390  -0.00011   0.01226   0.01913   0.02983   0.21373
   D85       -0.34630   0.00026   0.06920   0.15546   0.23214  -0.11417
   D86       -0.54923   0.00002   0.00911   0.01984   0.02719  -0.52204
   D87       -2.69713  -0.00009   0.02973   0.04482   0.06895  -2.62818
   D88        1.61843  -0.00006   0.02718   0.04240   0.06749   1.68592
   D89       -0.81865   0.00002   0.02461   0.04328   0.06867  -0.74998
   D90        0.87537   0.00006   0.01143   0.01628   0.02804   0.90341
   D91       -2.65519  -0.00006   0.03110   0.05402   0.08360  -2.57159
   D92        1.99580  -0.00034   0.03244   0.05142   0.08096   2.07676
   D93       -1.58860  -0.00036   0.00132  -0.01210  -0.01230  -1.60090
   D94        0.46737  -0.00015  -0.00299  -0.01331  -0.01756   0.44981
   D95        0.17460  -0.00012   0.01224   0.01673   0.02613   0.20073
   D96        2.58081  -0.00051   0.00299  -0.01247  -0.01137   2.56944
         Item               Value     Threshold  Converged?
 Maximum Force            0.001694     0.000450     NO 
 RMS     Force            0.000375     0.000300     NO 
 Maximum Displacement     0.331583     0.001800     NO 
 RMS     Displacement     0.057373     0.001200     NO 
 Predicted change in Energy=-5.935762D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.385991    1.385297    0.096476
      2          8           0        2.130126   -0.962018    2.129967
      3          8           0        4.311078   -1.422383   -1.095927
      4          8           0       -3.879982   -0.550430    1.597425
      5          7           0        0.001561    1.471940   -0.084172
      6          7           0       -1.683617    1.667465    1.487726
      7          7           0       -0.702059   -0.710214   -1.114319
      8          7           0       -2.750898   -1.576243   -0.095906
      9          7           0       -1.725344   -2.678861   -1.978406
     10          6           0        2.795459    0.011505    0.037273
     11          6           0        1.269447    1.718008   -0.713182
     12          6           0       -0.817456    0.341672   -0.221922
     13          6           0       -1.867024    0.493970    0.748525
     14          6           0        3.232013   -0.394964    1.449303
     15          6           0        3.999380   -0.049152   -0.914274
     16          6           0       -0.562626    2.214427    0.989917
     17          6           0       -2.906381   -0.513072    0.831902
     18          6           0       -1.695476   -1.626338   -1.028844
     19          1           0        1.964687   -0.652555   -0.320352
     20          1           0        1.306004    1.163498   -1.695521
     21          1           0        1.377360    2.836450   -0.857253
     22          1           0        3.639809    0.506240    1.983778
     23          1           0        4.040310   -1.174699    1.365559
     24          1           0        4.877080    0.491644   -0.459335
     25          1           0        3.743792    0.421163   -1.900991
     26          1           0       -0.103524    3.150164    1.327196
     27          1           0       -3.447880   -2.288162   -0.095542
     28          1           0        2.065542   -0.529955    2.988536
     29          1           0        5.047765   -1.456443   -1.717097
     30          1           0       -0.916927   -2.721561   -2.565190
     31          1           0       -1.986111   -3.568093   -1.608351
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.116158   0.000000
     3  O    3.607056   3.921081   0.000000
     4  O    6.727727   6.047678   8.666482   0.000000
     5  N    2.392833   3.918846   5.288922   4.688723   0.000000
     6  N    4.310094   4.676675   7.222105   3.123318   2.312773
     7  N    3.923422   4.313939   5.063504   4.180703   2.513579
     8  N    5.932568   5.399646   7.134089   2.279143   4.107017
     9  N    6.142116   5.889900   6.228636   4.686070   4.878470
    10  C    1.434738   2.402037   2.374296   6.878325   3.154915
    11  C    1.418772   4.000851   4.388630   6.082872   1.436571
    12  C    3.384170   3.989891   5.493418   3.672184   1.402594
    13  C    4.394060   4.472750   6.726318   2.421447   2.267470
    14  C    2.390654   1.413862   2.949266   7.115236   4.033943
    15  C    2.383754   3.687118   1.419830   8.285183   4.357218
    16  C    3.190617   4.317457   6.428851   4.361004   1.422414
    17  C    5.670437   5.220434   7.525629   1.239081   3.638075
    18  C    5.195639   5.005461   6.010391   3.581470   3.656729
    19  H    2.122282   2.475318   2.588378   6.152110   2.902262
    20  H    2.104000   4.453240   4.009584   6.377734   2.095985
    21  H    2.008178   4.890654   5.177000   6.718336   2.086232
    22  H    2.430373   2.110993   3.695236   7.603491   4.294863
    23  H    3.301655   2.068418   2.488689   7.948239   5.041618
    24  H    2.704268   4.045166   2.095020   9.055514   4.987225
    25  H    2.600586   4.556942   2.090121   8.444219   4.290600
    26  H    3.290458   4.748018   6.802090   5.294247   2.195322
    27  H    6.896755   6.150261   7.870946   2.464257   5.102660
    28  H    3.483517   0.963322   4.745703   6.106133   4.208223
    29  H    4.295297   4.853552   0.964220   9.566169   6.058552
    30  H    5.904237   5.867284   5.583784   5.551655   4.958278
    31  H    6.823327   6.140851   6.672424   4.792707   5.628134
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658887   0.000000
     8  N    3.764123   2.446409   0.000000
     9  N    5.559349   2.381035   2.410671   0.000000
    10  C    4.990805   3.752289   5.770681   5.633710   0.000000
    11  C    3.683359   3.153412   5.234147   5.468274   2.409160
    12  C    2.330420   1.384252   2.726257   3.610141   3.637217
    13  C    1.398981   2.505471   2.404179   4.186058   4.741033
    14  C    5.330901   4.706215   6.291130   6.445212   1.532849
    15  C    6.404127   4.751900   6.969074   6.389070   1.535757
    16  C    1.342982   3.605659   4.509626   5.840131   4.127606
    17  C    2.584570   2.947147   1.419625   3.739428   5.780795
    18  C    4.145166   1.354056   1.409538   1.417874   4.897717
    19  H    4.686338   2.783028   4.810439   4.524532   1.122075
    20  H    4.396007   2.807296   5.150088   4.902328   2.558933
    21  H    4.029272   4.119331   6.090486   6.426695   3.285041
    22  H    5.471140   5.470812   7.035834   7.391119   2.178662
    23  H    6.391883   5.371741   6.958278   6.832816   2.172804
    24  H    6.943800   5.744586   7.911656   7.480086   2.193240
    25  H    6.518699   4.654509   7.030573   6.287097   2.196366
    26  H    2.172754   4.606708   5.601137   6.894551   4.463091
    27  H    4.611545   3.326765   0.996299   2.581658   6.654727
    28  H    4.597530   4.952325   5.814344   6.607505   3.088027
    29  H    8.083390   5.829295   7.966289   6.887496   3.210229
    30  H    6.023080   2.489320   3.282159   0.999838   5.293796
    31  H    6.090013   3.171802   2.615312   0.997835   6.195564
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.547705   0.000000
    13  C    3.670464   1.437551   0.000000
    14  C    3.604533   4.442277   5.223166   0.000000
    15  C    3.258195   4.882009   6.121648   2.508971   0.000000
    16  C    2.550190   2.245151   2.172486   4.628093   5.437061
    17  C    4.980215   2.490931   1.449603   6.170495   7.138199
    18  C    4.480520   2.301110   2.772034   5.651340   5.910333
    19  H    2.501448   2.956095   4.139931   2.191837   2.203818
    20  H    1.128631   2.712190   4.060755   4.003527   3.055346
    21  H    1.132834   3.383013   4.311816   4.382006   3.899351
    22  H    3.789537   4.975882   5.643687   1.124335   2.972618
    23  H    4.512937   5.330794   6.169423   1.126208   2.542866
    24  H    3.818826   5.701456   6.851414   2.671183   1.126849
    25  H    3.035635   4.861129   6.205359   3.486037   1.122556
    26  H    2.845920   3.285893   3.240395   4.869153   5.665125
    27  H    6.219651   3.721711   3.309352   7.112785   7.819538
    28  H    4.403388   4.402096   4.640166   1.936004   4.382103
    29  H    5.035939   6.314237   7.595901   3.801287   1.929794
    30  H    5.283932   3.858004   4.714130   6.224380   5.834156
    31  H    6.272388   4.309780   4.697808   6.829847   6.977879
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599640   0.000000
    18  C    4.484442   2.483551   0.000000
    19  H    4.040260   5.007440   3.853182   0.000000
    20  H    3.436249   5.190659   4.151690   2.371286   0.000000
    21  H    2.749999   5.694118   5.421092   3.578598   1.872579
    22  H    4.643934   6.724464   6.487607   3.075362   4.406344
    23  H    5.728377   6.998504   6.231885   2.724544   4.723749
    24  H    5.887166   7.953554   6.928830   3.132178   3.838245
    25  H    5.488021   7.250262   5.876950   2.610843   2.556577
    26  H    1.095507   4.639032   5.558795   4.631693   3.882065
    27  H    5.456759   2.074685   2.092841   5.658767   6.088785
    28  H    4.293411   5.419536   5.611297   3.312694   5.038359
    29  H    7.230470   8.405700   6.780403   3.478865   4.567859
    30  H    6.093299   4.513932   2.041081   4.198069   4.559762
    31  H    6.497295   4.016825   2.047122   5.076230   5.764857
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.315091   0.000000
    23  H    5.302972   1.835252   0.000000
    24  H    4.231371   2.738586   2.609046   0.000000
    25  H    3.538784   3.887091   3.647608   1.835125   0.000000
    26  H    2.657678   4.629684   5.989764   5.921642   5.715809
    27  H    7.079886   7.897315   7.710228   8.784341   7.894317
    28  H    5.157167   2.135780   2.636182   4.564671   5.256293
    29  H    5.713155   4.419382   3.255320   2.325111   2.293375
    30  H    6.250783   7.202475   6.512892   6.951966   5.660404
    31  H    7.272912   7.820138   7.133738   8.056370   6.987960
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540970   0.000000
    28  H    4.583467   6.557488   0.000000
    29  H    7.551446   8.688912   5.647567   0.000000
    30  H    7.091505   3.562685   6.673989   6.156082   0.000000
    31  H    7.569448   2.462435   6.839411   7.344815   1.665926
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.250011   -1.171483   -0.613709
      2          8           0       -1.667833   -0.358552    2.337673
      3          8           0       -3.998420    1.894274    0.131315
      4          8           0        4.240025   -0.625619    1.072641
      5          7           0        0.102322   -1.230735   -1.048062
      6          7           0        1.859377   -2.327388   -0.018971
      7          7           0        0.924435    1.128659   -0.773343
      8          7           0        3.099408    1.208049    0.343843
      9          7           0        2.056507    3.206728   -0.509958
     10          6           0       -2.543313    0.018123    0.132808
     11          6           0       -1.218739   -1.039645   -1.579116
     12          6           0        1.004857   -0.245006   -0.622575
     13          6           0        2.096045   -0.948636   -0.005513
     14          6           0       -2.854519   -0.411652    1.570886
     15          6           0       -3.794649    0.640769   -0.503603
     16          6           0        0.666823   -2.464564   -0.621133
     17          6           0        3.220934   -0.196116    0.513801
     18          6           0        1.995994    1.806140   -0.297687
     19          1           0       -1.682705    0.737985    0.118532
     20          1           0       -1.268939   -0.032318   -2.085652
     21          1           0       -1.430743   -1.885244   -2.302532
     22          1           0       -3.303788   -1.442263    1.559525
     23          1           0       -3.596773    0.312501    2.010210
     24          1           0       -4.685302   -0.028934   -0.336202
     25          1           0       -3.642314    0.788097   -1.605973
     26          1           0        0.151277   -3.412558   -0.809956
     27          1           0        3.853413    1.773930    0.666127
     28          1           0       -1.587009   -1.196459    2.806042
     29          1           0       -4.766810    2.294329   -0.292068
     30          1           0        1.219675    3.597513   -0.892941
     31          1           0        2.414992    3.730818    0.259777
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6217598      0.2673027      0.2286174
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.9395574670 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.139032160748     A.U. after   14 cycles
             Convg  =    0.4730D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000812477   -0.002612419    0.002127307
      2        8           0.000804491   -0.001903005   -0.000958555
      3        8          -0.000519977    0.002154070    0.000131114
      4        8          -0.000337562   -0.000609342    0.000001673
      5        7          -0.000403339   -0.000669338    0.002304153
      6        7           0.000960606   -0.000238420   -0.000779410
      7        7           0.000235056    0.001784618    0.001244358
      8        7           0.002005883   -0.001847122   -0.001463276
      9        7           0.001093807   -0.000654188    0.000318499
     10        6           0.001226279    0.002029144    0.000187010
     11        6          -0.001037352    0.001778306   -0.003367870
     12        6           0.001094739   -0.001451632   -0.003002484
     13        6          -0.001646113    0.000167112    0.001328193
     14        6           0.003127156    0.004562408    0.001014677
     15        6           0.002121480   -0.002708340   -0.000119108
     16        6           0.000013194    0.000610176   -0.000285075
     17        6           0.000422678    0.002387515    0.001157603
     18        6          -0.001450128   -0.001070456   -0.000308831
     19        1           0.000677642   -0.000639662    0.000170523
     20        1          -0.000411614    0.000729532    0.000649082
     21        1          -0.000191305   -0.000818398   -0.000153783
     22        1          -0.000838423   -0.001763248   -0.000091062
     23        1          -0.002737181   -0.000901679    0.000627024
     24        1          -0.002207422   -0.001178686   -0.001760737
     25        1          -0.000647610    0.000521286    0.001098350
     26        1           0.000091312   -0.000113340    0.000246256
     27        1          -0.000826965    0.000130365   -0.000151582
     28        1          -0.000613452    0.001037458   -0.000539718
     29        1           0.000072408    0.000227267    0.000073357
     30        1          -0.000505342    0.000317426    0.000345490
     31        1          -0.000385426    0.000742588   -0.000043177
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004562408 RMS     0.001348344

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002427597 RMS     0.000598762
 Search for a local minimum.
 Step number  19 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   19
 DE= -6.36D-06 DEPred=-5.94D-06 R= 1.07D+00
 SS=  1.41D+00  RLast= 4.54D-01 DXNew= 5.0454D+00 1.3615D+00
 Trust test= 1.07D+00 RLast= 4.54D-01 DXMaxT set to 3.00D+00
     Eigenvalues ---    0.00031   0.00279   0.00622   0.00977   0.01321
     Eigenvalues ---    0.01383   0.01404   0.01573   0.01625   0.01661
     Eigenvalues ---    0.01911   0.01994   0.02043   0.02089   0.02113
     Eigenvalues ---    0.02219   0.02344   0.02381   0.02690   0.03336
     Eigenvalues ---    0.03495   0.03743   0.04024   0.04478   0.04991
     Eigenvalues ---    0.05579   0.05734   0.06270   0.06635   0.06898
     Eigenvalues ---    0.07778   0.08110   0.09551   0.10770   0.11213
     Eigenvalues ---    0.12330   0.12703   0.14415   0.14665   0.15926
     Eigenvalues ---    0.16020   0.16070   0.16197   0.16352   0.16976
     Eigenvalues ---    0.21219   0.23286   0.23985   0.24128   0.24521
     Eigenvalues ---    0.24940   0.25041   0.25136   0.26166   0.26502
     Eigenvalues ---    0.27619   0.29788   0.30407   0.31977   0.34079
     Eigenvalues ---    0.34313   0.34420   0.34594   0.35710   0.35904
     Eigenvalues ---    0.39430   0.39950   0.40809   0.42109   0.43232
     Eigenvalues ---    0.43426   0.44790   0.45291   0.45452   0.46398
     Eigenvalues ---    0.48751   0.50174   0.52520   0.52786   0.52930
     Eigenvalues ---    0.53143   0.57170   0.59522   0.61351   0.71261
     Eigenvalues ---    0.87567   0.980871000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-1.04433227D-04.
 DIIS coeffs:      0.72478     -1.76003      4.02481     -1.17921     -0.81035
 Iteration  1 RMS(Cart)=  0.03394641 RMS(Int)=  0.00107604
 Iteration  2 RMS(Cart)=  0.00080117 RMS(Int)=  0.00060518
 Iteration  3 RMS(Cart)=  0.00000293 RMS(Int)=  0.00060518
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00060518
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.71126  -0.00124  -0.00115   0.00064  -0.00051   2.71075
    R2        2.68109   0.00240   0.00019   0.00037   0.00056   2.68165
    R3        2.67181  -0.00052   0.00071  -0.00009   0.00061   2.67243
    R4        1.82042   0.00003   0.00066  -0.00039   0.00026   1.82068
    R5        2.68309  -0.00243  -0.00178   0.00110  -0.00068   2.68241
    R6        1.82211   0.00000   0.00035  -0.00022   0.00013   1.82224
    R7        2.34152   0.00028  -0.00047   0.00034  -0.00013   2.34139
    R8        2.71473   0.00017   0.00029  -0.00013   0.00016   2.71489
    R9        2.65052   0.00000  -0.00079   0.00040  -0.00039   2.65013
   R10        2.68797  -0.00039  -0.00067   0.00003  -0.00063   2.68734
   R11        2.64369  -0.00011   0.00081  -0.00079   0.00001   2.64370
   R12        2.53787  -0.00036  -0.00010   0.00018   0.00008   2.53794
   R13        2.61586  -0.00148  -0.00032   0.00004  -0.00029   2.61557
   R14        2.55880   0.00078   0.00161  -0.00113   0.00048   2.55927
   R15        2.68270   0.00199   0.00218  -0.00124   0.00095   2.68365
   R16        2.66364  -0.00097  -0.00125   0.00117  -0.00008   2.66356
   R17        1.88273   0.00049   0.00053  -0.00029   0.00023   1.88297
   R18        2.67939  -0.00072  -0.00359   0.00222  -0.00137   2.67803
   R19        1.88942  -0.00062  -0.00067   0.00012  -0.00055   1.88887
   R20        1.88563  -0.00058  -0.00049  -0.00001  -0.00050   1.88514
   R21        2.89666  -0.00076  -0.00427   0.00165  -0.00240   2.89427
   R22        2.90216  -0.00069  -0.00236   0.00242  -0.00028   2.90188
   R23        2.12041  -0.00018  -0.00034   0.00051   0.00017   2.12058
   R24        2.13280  -0.00094  -0.00075   0.00030  -0.00045   2.13236
   R25        2.14075  -0.00081  -0.00075   0.00028  -0.00048   2.14027
   R26        2.71658   0.00118  -0.00018   0.00067   0.00048   2.71706
   R27        2.73935  -0.00039  -0.00009  -0.00026  -0.00035   2.73900
   R28        2.12469  -0.00157  -0.00264  -0.00052  -0.00316   2.12152
   R29        2.12822  -0.00139  -0.00115   0.00000  -0.00115   2.12707
   R30        5.04781  -0.00016   0.06060  -0.02786   0.03279   5.08059
   R31        5.61743   0.00007  -0.04232   0.02265  -0.01978   5.59766
   R32        2.12944  -0.00216  -0.00562   0.00084  -0.00443   2.12500
   R33        2.12132  -0.00060   0.00004   0.00011   0.00014   2.12147
   R34        2.07021   0.00002  -0.00002   0.00002   0.00000   2.07021
    A1        2.01042   0.00156   0.00044  -0.00012   0.00032   2.01074
    A2        1.87700  -0.00039  -0.00497   0.00204  -0.00293   1.87406
    A3        1.85909  -0.00041  -0.00123   0.00134   0.00011   1.85920
    A4        2.22735  -0.00073   0.00198  -0.00192  -0.00003   2.22732
    A5        2.20345   0.00002   0.00212  -0.00021   0.00185   2.20530
    A6        1.83713   0.00073   0.00182  -0.00091   0.00088   1.83801
    A7        1.82885   0.00066   0.00042  -0.00017   0.00025   1.82910
    A8        1.99574   0.00039  -0.00057   0.00040  -0.00016   1.99558
    A9        2.14266   0.00007   0.00118  -0.00084   0.00030   2.14296
   A10        2.04686  -0.00036  -0.00162   0.00079  -0.00090   2.04596
   A11        2.09285   0.00027   0.00049  -0.00003   0.00038   2.09324
   A12        1.99074  -0.00010   0.00373  -0.00192   0.00181   1.99255
   A13        2.00278  -0.00026   0.00461  -0.00240   0.00222   2.00500
   A14        1.97239   0.00045   0.00305  -0.00058   0.00248   1.97487
   A15        1.87253  -0.00081  -0.00289   0.00028  -0.00241   1.87012
   A16        1.86201   0.00045   0.00260   0.00241   0.00420   1.86621
   A17        1.94822   0.00027  -0.00086   0.00028  -0.00051   1.94771
   A18        1.91455   0.00077   0.00356  -0.00125   0.00271   1.91726
   A19        1.92573  -0.00020   0.00025  -0.00085  -0.00104   1.92469
   A20        1.93859  -0.00046  -0.00248  -0.00076  -0.00273   1.93586
   A21        1.98726  -0.00161   0.00109  -0.00169  -0.00059   1.98667
   A22        1.93478   0.00099   0.00095  -0.00080   0.00015   1.93493
   A23        1.80199   0.00044  -0.00033   0.00009  -0.00024   1.80175
   A24        1.90237  -0.00004  -0.00153   0.00124  -0.00029   1.90208
   A25        1.88480   0.00048  -0.00018   0.00140   0.00123   1.88603
   A26        1.95120  -0.00027   0.00006  -0.00028  -0.00022   1.95098
   A27        2.24848   0.00022   0.00018  -0.00007   0.00008   2.24856
   A28        1.84903  -0.00056  -0.00084   0.00030  -0.00051   1.84852
   A29        2.18532   0.00034   0.00078  -0.00026   0.00050   2.18582
   A30        1.92820  -0.00039   0.00001  -0.00009  -0.00008   1.92813
   A31        2.27357   0.00076  -0.00052   0.00078   0.00026   2.27383
   A32        2.08141  -0.00036   0.00051  -0.00069  -0.00018   2.08123
   A33        1.90485  -0.00078  -0.01247   0.00602  -0.00714   1.89771
   A34        1.95550   0.00053   0.00413  -0.00056   0.00183   1.95733
   A35        1.89385  -0.00076   0.00278  -0.00635  -0.00113   1.89272
   A36        2.84753  -0.00167  -0.00725   0.00204  -0.00532   2.84222
   A37        1.90567   0.00035   0.00273   0.00266   0.00488   1.91055
   A38        1.89600   0.00023   0.00160  -0.00153   0.00065   1.89665
   A39        0.96328  -0.00075  -0.01719   0.00849  -0.00896   0.95432
   A40        1.90708   0.00042   0.00125  -0.00033   0.00082   1.90791
   A41        1.42048   0.00088  -0.03594   0.01875  -0.01780   1.40268
   A42        1.30224   0.00092   0.05777  -0.02590   0.03302   1.33526
   A43        1.86457   0.00028   0.00101   0.00028   0.00125   1.86582
   A44        1.90921   0.00015  -0.04702   0.02372  -0.02310   1.88611
   A45        1.92285  -0.00004  -0.00015  -0.00108  -0.00055   1.92230
   A46        1.92063   0.00027  -0.00022   0.00065   0.00041   1.92104
   A47        0.78660  -0.00056   0.01217  -0.00506   0.00693   0.79353
   A48        1.91931  -0.00005   0.00451  -0.00068   0.00325   1.92256
   A49        1.92792  -0.00028  -0.00555   0.00150  -0.00392   1.92400
   A50        1.17120   0.00054   0.00940  -0.00382   0.00512   1.17632
   A51        2.42056  -0.00056   0.04559  -0.02343   0.02200   2.44256
   A52        1.90831  -0.00018   0.00045  -0.00064  -0.00041   1.90790
   A53        1.98055  -0.00044  -0.00109   0.00055  -0.00049   1.98006
   A54        2.10845   0.00032  -0.00087   0.00102   0.00018   2.10863
   A55        2.19390   0.00012   0.00219  -0.00184   0.00038   2.19428
   A56        2.05698  -0.00066  -0.00162   0.00086  -0.00077   2.05621
   A57        2.23935   0.00080   0.00305  -0.00206   0.00098   2.24033
   A58        1.98685  -0.00013  -0.00142   0.00120  -0.00020   1.98664
   A59        2.17375  -0.00031  -0.00043   0.00014  -0.00027   2.17348
   A60        2.06624   0.00021  -0.00073   0.00035  -0.00039   2.06585
   A61        2.04190   0.00010   0.00108  -0.00036   0.00071   2.04261
   A62        0.96511  -0.00015   0.01898  -0.00963   0.00967   0.97477
   A63        1.21268   0.00019  -0.02553   0.01246  -0.01278   1.19990
    D1       -2.48719   0.00028  -0.02708   0.01262  -0.01428  -2.50147
    D2        1.74520  -0.00043  -0.03105   0.01271  -0.01835   1.72685
    D3       -0.37549  -0.00033  -0.02917   0.01192  -0.01742  -0.39291
    D4        1.49068  -0.00049  -0.01880   0.00543  -0.01337   1.47731
    D5       -0.66179  -0.00001  -0.01833   0.00567  -0.01266  -0.67445
    D6       -2.75371  -0.00043  -0.01868   0.00634  -0.01234  -2.76605
    D7       -2.27640   0.00036  -0.17654   0.08511  -0.08937  -2.36577
    D8       -0.16363   0.00061  -0.17921   0.09220  -0.08691  -0.25054
    D9        1.94349   0.00097  -0.17309   0.08719  -0.08549   1.85800
   D10       -2.62836   0.00032   0.04999  -0.02442   0.02300  -2.60536
   D11        3.10875   0.00015   0.00712  -0.00404   0.00317   3.11191
   D12       -2.34564  -0.00038   0.01555  -0.00729   0.00841  -2.33722
   D13       -1.09014   0.00024   0.01300  -0.00530   0.00751  -1.08263
   D14        1.01533   0.00017   0.01332  -0.00637   0.00690   1.02223
   D15       -1.68103  -0.00026  -0.03658   0.01788  -0.01870  -1.69973
   D16        0.48897  -0.00016  -0.03573   0.01657  -0.01915   0.46982
   D17        2.61210  -0.00021  -0.03668   0.01782  -0.01885   2.59325
   D18        1.24571  -0.00005   0.00459  -0.00347   0.00111   1.24681
   D19       -2.86748   0.00006   0.00544  -0.00478   0.00065  -2.86683
   D20       -0.74435   0.00000   0.00449  -0.00353   0.00095  -0.74339
   D21       -0.16779   0.00022   0.03360  -0.01545   0.01811  -0.14968
   D22        3.00139   0.00012   0.02956  -0.01405   0.01546   3.01684
   D23       -3.13020   0.00007  -0.00079   0.00226   0.00148  -3.12872
   D24        0.03898  -0.00002  -0.00483   0.00365  -0.00117   0.03780
   D25       -3.00884   0.00001  -0.02366   0.00847  -0.01526  -3.02410
   D26        0.15680  -0.00018  -0.03808   0.01961  -0.01854   0.13826
   D27       -0.04321   0.00005   0.00998  -0.00915   0.00084  -0.04237
   D28        3.12244  -0.00014  -0.00444   0.00199  -0.00243   3.12000
   D29       -0.00068   0.00003   0.00706  -0.00774  -0.00068  -0.00136
   D30        3.14142   0.00000   0.00359  -0.00364  -0.00006   3.14137
   D31        0.02720  -0.00006  -0.01056   0.01046  -0.00011   0.02709
   D32       -3.13983   0.00014   0.00468  -0.00127   0.00335  -3.13648
   D33       -3.09381  -0.00006  -0.00319   0.00162  -0.00158  -3.09539
   D34        0.01532   0.00004   0.00153  -0.00002   0.00153   0.01685
   D35       -0.03625  -0.00003   0.00018  -0.00094  -0.00077  -0.03702
   D36        3.04896   0.00008  -0.00179   0.00213   0.00032   3.04927
   D37        3.12193   0.00001  -0.00067  -0.00053  -0.00121   3.12072
   D38       -0.02225  -0.00004   0.00089  -0.00151  -0.00062  -0.02287
   D39        0.02374   0.00024   0.00250   0.00168   0.00415   0.02789
   D40       -3.12044   0.00019   0.00406   0.00070   0.00473  -3.11571
   D41        0.04249   0.00002  -0.00140   0.00180   0.00040   0.04289
   D42       -3.04343  -0.00009   0.00060  -0.00125  -0.00064  -3.04407
   D43        3.13958  -0.00023  -0.00464  -0.00045  -0.00512   3.13445
   D44        0.05366  -0.00034  -0.00264  -0.00350  -0.00616   0.04749
   D45        0.14243  -0.00005   0.01733  -0.00937   0.00796   0.15039
   D46       -3.05128   0.00003   0.01545  -0.00652   0.00894  -3.04234
   D47        2.45723   0.00026   0.03064  -0.01472   0.01592   2.47315
   D48       -0.73649   0.00034   0.02877  -0.01187   0.01690  -0.71959
   D49        1.61994   0.00010  -0.05137   0.02135  -0.03265   1.58729
   D50       -0.52294  -0.00028  -0.05016   0.01651  -0.03344  -0.55638
   D51       -2.60130  -0.00112  -0.05413   0.01626  -0.03767  -2.63896
   D52       -1.64365  -0.00065   0.01582  -0.01367   0.00347  -1.64019
   D53       -2.64708   0.00059  -0.04809   0.02370  -0.02760  -2.67468
   D54        1.49323   0.00021  -0.04688   0.01886  -0.02840   1.46483
   D55       -0.58512  -0.00063  -0.05085   0.01861  -0.03262  -0.61775
   D56        0.37252  -0.00016   0.01910  -0.01131   0.00851   0.38103
   D57       -0.50589   0.00040  -0.04861   0.02134  -0.02990  -0.53579
   D58       -2.64876   0.00002  -0.04740   0.01650  -0.03070  -2.67947
   D59        1.55606  -0.00083  -0.05137   0.01625  -0.03492   1.52114
   D60        2.51371  -0.00035   0.01858  -0.01367   0.00621   2.51992
   D61       -3.02743  -0.00027  -0.05977   0.03300  -0.02678  -3.05421
   D62        1.49571  -0.00015   0.00589   0.00025   0.00614   1.50185
   D63        1.16917  -0.00036  -0.06270   0.03451  -0.02867   1.14050
   D64       -0.93870   0.00007  -0.06250   0.03479  -0.02773  -0.96643
   D65        1.23291   0.00005  -0.05952   0.03199  -0.02762   1.20529
   D66       -0.52714   0.00017   0.00613  -0.00077   0.00530  -0.52184
   D67       -0.85368  -0.00004  -0.06246   0.03350  -0.02951  -0.88319
   D68       -2.96155   0.00039  -0.06226   0.03378  -0.02857  -2.99012
   D69       -0.90063   0.00008  -0.06063   0.03443  -0.02633  -0.92697
   D70       -2.66068   0.00021   0.00503   0.00167   0.00658  -2.65410
   D71       -2.98722  -0.00001  -0.06356   0.03594  -0.02822  -3.01544
   D72        1.18809   0.00042  -0.06336   0.03621  -0.02729   1.16081
   D73       -0.02522   0.00001  -0.00119   0.00240   0.00121  -0.02401
   D74        3.11593   0.00004   0.00184  -0.00119   0.00067   3.11660
   D75       -3.14051  -0.00008  -0.00503   0.00373  -0.00131   3.14137
   D76        0.00064  -0.00006  -0.00199   0.00014  -0.00186  -0.00122
   D77       -0.00104   0.00001   0.00615  -0.00489   0.00124   0.00021
   D78       -3.13971   0.00007   0.00437  -0.00379   0.00058  -3.13913
   D79        3.14110  -0.00002   0.00242  -0.00048   0.00191  -3.14017
   D80        0.00243   0.00004   0.00065   0.00061   0.00125   0.00368
   D81       -2.74321   0.00070   0.01970  -0.01296   0.00940  -2.73380
   D82       -0.63091   0.00029   0.00843  -0.00393   0.00493  -0.62598
   D83        1.44055   0.00102   0.01261  -0.00442   0.00910   1.44964
   D84        0.21373  -0.00024  -0.03514   0.01594  -0.01937   0.19436
   D85       -0.11417   0.00037  -0.29113   0.14425  -0.14489  -0.25905
   D86       -0.52204  -0.00001  -0.03445   0.01883  -0.01606  -0.53810
   D87       -2.62818  -0.00014  -0.08094   0.03706  -0.04469  -2.67287
   D88        1.68592  -0.00002  -0.07834   0.03695  -0.04242   1.64350
   D89       -0.74998  -0.00009  -0.08102   0.03575  -0.04574  -0.79573
   D90        0.90341   0.00002  -0.03160   0.01173  -0.02001   0.88340
   D91       -2.57159  -0.00013  -0.09953   0.04613  -0.05433  -2.62592
   D92        2.07676  -0.00065  -0.09497   0.04317  -0.05188   2.02488
   D93       -1.60090  -0.00055   0.01972  -0.01248   0.00739  -1.59351
   D94        0.44981  -0.00026   0.02359  -0.01320   0.01056   0.46036
   D95        0.20073  -0.00022  -0.03033   0.01341  -0.01685   0.18388
   D96        2.56944  -0.00075   0.01979  -0.01219   0.00750   2.57694
         Item               Value     Threshold  Converged?
 Maximum Force            0.002428     0.000450     NO 
 RMS     Force            0.000599     0.000300     NO 
 Maximum Displacement     0.201478     0.001800     NO 
 RMS     Displacement     0.033785     0.001200     NO 
 Predicted change in Energy=-9.331318D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.388074    1.390170    0.100993
      2          8           0        2.154295   -0.883404    2.177299
      3          8           0        4.303185   -1.440402   -1.064886
      4          8           0       -3.894915   -0.560524    1.572891
      5          7           0        0.002630    1.462261   -0.070564
      6          7           0       -1.689845    1.651452    1.493338
      7          7           0       -0.701545   -0.709376   -1.121676
      8          7           0       -2.758373   -1.577022   -0.120870
      9          7           0       -1.724768   -2.668547   -2.005266
     10          6           0        2.795386    0.015621    0.051864
     11          6           0        1.266431    1.717290   -0.704405
     12          6           0       -0.819422    0.336282   -0.222544
     13          6           0       -1.873312    0.484242    0.744259
     14          6           0        3.259072   -0.368623    1.460087
     15          6           0        3.976257   -0.066054   -0.926384
     16          6           0       -0.564396    2.198615    1.005807
     17          6           0       -2.916158   -0.519944    0.814251
     18          6           0       -1.698236   -1.623387   -1.048580
     19          1           0        1.955829   -0.652428   -0.276932
     20          1           0        1.302371    1.164065   -1.687218
     21          1           0        1.367823    2.836151   -0.847963
     22          1           0        3.709676    0.528093    1.963299
     23          1           0        4.036819   -1.177852    1.375076
     24          1           0        4.856905    0.502263   -0.518978
     25          1           0        3.685902    0.363094   -1.922289
     26          1           0       -0.102210    3.128636    1.354500
     27          1           0       -3.460176   -2.284274   -0.132076
     28          1           0        2.172160   -0.488219    3.055802
     29          1           0        5.026818   -1.487476   -1.700488
     30          1           0       -0.910507   -2.715095   -2.583114
     31          1           0       -2.003669   -3.557306   -1.648233
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.087853   0.000000
     3  O    3.610964   3.929343   0.000000
     4  O    6.741486   6.087899   8.656841   0.000000
     5  N    2.392691   3.896754   5.282887   4.688652   0.000000
     6  N    4.316980   4.655181   7.212522   3.124340   2.312154
     7  N    3.930491   4.366846   5.058156   4.180964   2.513306
     8  N    5.944692   5.467814   7.125688   2.278996   4.106447
     9  N    6.150201   5.977267   6.223252   4.685778   4.877556
    10  C    1.434469   2.395145   2.374992   6.885173   3.147578
    11  C    1.419069   3.981976   4.395775   6.083914   1.436658
    12  C    3.391664   4.011218   5.487007   3.672398   1.402389
    13  C    4.403852   4.488394   6.717617   2.421785   2.267073
    14  C    2.387284   1.414187   2.935025   7.157450   4.037257
    15  C    2.387136   3.690589   1.419470   8.273223   4.342567
    16  C    3.192077   4.273467   6.420558   4.361971   1.422080
    17  C    5.682618   5.263032   7.516469   1.239011   3.637493
    18  C    5.205859   5.078963   6.004232   3.581505   3.656594
    19  H    2.121761   2.473052   2.598432   6.136897   2.886085
    20  H    2.104180   4.455603   4.021868   6.372935   2.095667
    21  H    2.008057   4.858584   5.191561   6.715232   2.087026
    22  H    2.440900   2.111239   3.660210   7.692029   4.330295
    23  H    3.307020   2.067403   2.468461   7.958180   5.033364
    24  H    2.695898   4.061290   2.092503   9.060893   4.968567
    25  H    2.613984   4.550406   2.090161   8.398699   4.266562
    26  H    3.285583   4.676033   6.792425   5.295489   2.195132
    27  H    6.910708   6.230404   7.864606   2.463173   5.102091
    28  H    3.507971   0.963462   4.735820   6.246091   4.276143
    29  H    4.299901   4.863488   0.964287   9.548380   6.049798
    30  H    5.910860   5.950599   5.577852   5.551689   4.959539
    31  H    6.842858   6.250848   6.678172   4.788857   5.631192
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.659036   0.000000
     8  N    3.764368   2.446418   0.000000
     9  N    5.559123   2.380350   2.410543   0.000000
    10  C    4.987093   3.759168   5.780189   5.645205   0.000000
    11  C    3.684288   3.152103   5.233742   5.465810   2.409425
    12  C    2.330571   1.384101   2.725913   3.609259   3.639363
    13  C    1.398985   2.505889   2.404286   4.185933   4.742970
    14  C    5.345427   4.740053   6.337925   6.491301   1.531581
    15  C    6.396061   4.725869   6.948893   6.359138   1.535609
    16  C    1.343022   3.605747   4.509809   5.839718   4.118691
    17  C    2.584563   2.947577   1.420128   3.739731   5.787038
    18  C    4.145598   1.354309   1.409498   1.417150   4.908153
    19  H    4.661831   2.788992   4.806551   4.538576   1.122164
    20  H    4.393955   2.800946   5.143602   4.894245   2.563674
    21  H    4.029210   4.114361   6.085249   6.419126   3.286795
    22  H    5.535126   5.523339   7.114136   7.449913   2.179940
    23  H    6.388554   5.376368   6.969349   6.844324   2.171733
    24  H    6.944781   5.720811   7.904073   7.455300   2.193750
    25  H    6.498079   4.587033   6.966910   6.202667   2.193407
    26  H    2.173001   4.606624   5.601351   6.894060   4.447897
    27  H    4.611505   3.327109   0.996422   2.582276   6.667489
    28  H    4.683435   5.075275   5.965475   6.749392   3.109005
    29  H    8.072605   5.809871   7.944331   6.860883   3.210813
    30  H    6.024248   2.490457   3.282143   0.999547   5.304108
    31  H    6.090904   3.175452   2.612267   0.997573   6.219893
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.547578   0.000000
    13  C    3.671107   1.437806   0.000000
    14  C    3.606477   4.467914   5.251777   0.000000
    15  C    3.251577   4.863723   6.108301   2.510208   0.000000
    16  C    2.551162   2.245478   2.172728   4.627742   5.429514
    17  C    4.980520   2.490857   1.449419   6.210755   7.123286
    18  C    4.479713   2.301076   2.772548   5.695854   5.885583
    19  H    2.504709   2.946613   4.122763   2.190028   2.201760
    20  H    1.128394   2.707859   4.056995   4.010404   3.040021
    21  H    1.132581   3.380020   4.309479   4.378869   3.902932
    22  H    3.807924   5.032636   5.714695   1.122660   2.962152
    23  H    4.514548   5.331798   6.171721   1.125597   2.556654
    24  H    3.795020   5.686485   6.847767   2.688533   1.124502
    25  H    3.028355   4.815371   6.166849   3.486841   1.122631
    26  H    2.846781   3.286138   3.240682   4.851823   5.660598
    27  H    6.219396   3.721435   3.309196   7.166101   7.800766
    28  H    4.452390   4.514080   4.759701   1.934422   4.392129
    29  H    5.040160   6.299915   7.581309   3.790249   1.929600
    30  H    5.283431   3.858949   4.715312   6.264088   5.800227
    31  H    6.277398   4.312199   4.698417   6.893896   6.961998
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599728   0.000000
    18  C    4.484841   2.484161   0.000000
    19  H    4.015646   4.994446   3.858808   0.000000
    20  H    3.436205   5.185482   4.145044   2.390724   0.000000
    21  H    2.752523   5.690239   5.415574   3.583576   1.872033
    22  H    4.687764   6.805907   6.553304   3.080300   4.418807
    23  H    5.719097   7.006515   6.242072   2.708453   4.726460
    24  H    5.881589   7.952541   6.911493   3.131794   3.799668
    25  H    5.477949   7.201084   5.805034   2.594540   2.525477
    26  H    1.095509   4.639214   5.559120   4.603645   3.883869
    27  H    5.456795   2.074693   2.093127   5.658358   6.082052
    28  H    4.348597   5.560264   5.754522   3.343783   5.097334
    29  H    7.223086   8.387544   6.757944   3.486371   4.571908
    30  H    6.094645   4.514799   2.041358   4.217695   4.554924
    31  H    6.499697   4.015225   2.047661   5.098667   5.763919
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.326037   0.000000
    23  H    5.308264   1.833925   0.000000
    24  H    4.210577   2.734685   2.661347   0.000000
    25  H    3.555796   3.889163   3.656538   1.833002   0.000000
    26  H    2.664091   4.654453   5.973092   5.916128   5.721483
    27  H    7.073953   7.981653   7.726617   8.779995   7.828145
    28  H    5.190161   2.142524   2.603342   4.579079   5.272338
    29  H    5.727896   4.384144   3.245775   2.320323   2.296053
    30  H    6.246429   7.248050   6.519694   6.919183   5.571258
    31  H    7.272117   7.897845   7.161682   8.051260   6.914901
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541058   0.000000
    28  H    4.598786   6.716516   0.000000
    29  H    7.546414   8.667402   5.636478   0.000000
    30  H    7.092767   3.562865   6.801411   6.126818   0.000000
    31  H    7.571907   2.457795   6.998913   7.329029   1.666831
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.257641   -1.147965   -0.648925
      2          8           0       -1.713307   -0.482785    2.316892
      3          8           0       -3.976129    1.917304    0.181725
      4          8           0        4.242702   -0.652925    1.068084
      5          7           0        0.099504   -1.208011   -1.055415
      6          7           0        1.850432   -2.327862   -0.042381
      7          7           0        0.934508    1.142975   -0.751548
      8          7           0        3.110568    1.195839    0.365113
      9          7           0        2.077171    3.210831   -0.461092
     10          6           0       -2.544446    0.023099    0.128284
     11          6           0       -1.214100   -1.001868   -1.599417
     12          6           0        1.008095   -0.232828   -0.619324
     13          6           0        2.095352   -0.950832   -0.011353
     14          6           0       -2.896082   -0.448353    1.542436
     15          6           0       -3.764455    0.698624   -0.514629
     16          6           0        0.656602   -2.450474   -0.645245
     17          6           0        3.224782   -0.211564    0.516553
     18          6           0        2.010260    1.808514   -0.267844
     19          1           0       -1.668258    0.723553    0.158489
     20          1           0       -1.254030    0.014993   -2.086933
     21          1           0       -1.421149   -1.832119   -2.341410
     22          1           0       -3.396133   -1.452058    1.488680
     23          1           0       -3.603030    0.295515    2.004880
     24          1           0       -4.668507    0.036614   -0.420094
     25          1           0       -3.566997    0.904650   -1.600384
     26          1           0        0.133785   -3.392597   -0.843254
     27          1           0        3.870272    1.752473    0.690485
     28          1           0       -1.718597   -1.308278    2.813674
     29          1           0       -4.725952    2.349495   -0.243512
     30          1           0        1.240264    3.613321   -0.830800
     31          1           0        2.452014    3.723098    0.308471
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6209103      0.2669840      0.2279797
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.6881255521 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.139022509982     A.U. after   13 cycles
             Convg  =    0.7674D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.001052895   -0.002373092    0.001501722
      2        8           0.000109739   -0.001252597   -0.000271721
      3        8          -0.000597132    0.001660495   -0.000003275
      4        8          -0.000369153   -0.000573425    0.000064972
      5        7          -0.000355288   -0.000497300    0.001883218
      6        7           0.000954288   -0.000351017   -0.000645570
      7        7           0.000118852    0.001524249    0.001077064
      8        7           0.001710418   -0.001666513   -0.001304259
      9        7           0.000892869   -0.000697583    0.000172705
     10        6           0.000921099    0.002148967   -0.000128657
     11        6          -0.001036505    0.001409476   -0.002811633
     12        6           0.001105609   -0.001249976   -0.002524338
     13        6          -0.001571810    0.000251135    0.001182214
     14        6           0.003072101    0.002551885    0.000622842
     15        6           0.001109692   -0.002546479   -0.000492056
     16        6          -0.000034676    0.000544122   -0.000341834
     17        6           0.000522207    0.002161420    0.000864580
     18        6          -0.001274962   -0.000827138   -0.000130611
     19        1           0.000511820   -0.000599297    0.000199214
     20        1          -0.000314500    0.000631975    0.000575160
     21        1          -0.000156634   -0.000704243   -0.000109414
     22        1          -0.000907531   -0.000849771    0.000282315
     23        1          -0.001706703   -0.000754524    0.000318158
     24        1          -0.001309202   -0.000479191   -0.000875473
     25        1          -0.000485130    0.000515402    0.000860065
     26        1           0.000049677   -0.000106754    0.000202840
     27        1          -0.000672597    0.000148419   -0.000134873
     28        1          -0.000616848    0.000747274   -0.000392649
     29        1           0.000017352    0.000250228    0.000058351
     30        1          -0.000449175    0.000297089    0.000326693
     31        1          -0.000290771    0.000686761   -0.000025749
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003072101 RMS     0.001077273

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002105376 RMS     0.000467468
 Search for a local minimum.
 Step number  20 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   19   20
 DE=  9.65D-06 DEPred=-9.33D-06 R=-1.03D+00
 Trust test=-1.03D+00 RLast= 2.89D-01 DXMaxT set to 1.50D+00
     Eigenvalues ---    0.00025   0.00279   0.00629   0.00920   0.01202
     Eigenvalues ---    0.01375   0.01392   0.01502   0.01586   0.01627
     Eigenvalues ---    0.01886   0.01973   0.02009   0.02101   0.02163
     Eigenvalues ---    0.02222   0.02346   0.02385   0.02818   0.03342
     Eigenvalues ---    0.03514   0.03695   0.03932   0.04321   0.04967
     Eigenvalues ---    0.05531   0.05591   0.06281   0.06642   0.06883
     Eigenvalues ---    0.07767   0.08155   0.09658   0.10946   0.11285
     Eigenvalues ---    0.12398   0.13272   0.14208   0.14675   0.15902
     Eigenvalues ---    0.16020   0.16057   0.16221   0.16779   0.16977
     Eigenvalues ---    0.21213   0.23065   0.24015   0.24161   0.24627
     Eigenvalues ---    0.24959   0.25048   0.25146   0.26510   0.26664
     Eigenvalues ---    0.27200   0.30024   0.30527   0.32376   0.34060
     Eigenvalues ---    0.34312   0.34567   0.34711   0.35845   0.36417
     Eigenvalues ---    0.39657   0.39934   0.40818   0.42601   0.43365
     Eigenvalues ---    0.44557   0.44794   0.45287   0.45332   0.46407
     Eigenvalues ---    0.48739   0.50132   0.52485   0.52749   0.52913
     Eigenvalues ---    0.53139   0.57127   0.58784   0.60397   0.67542
     Eigenvalues ---    0.87340   0.980691000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-6.93015792D-05.
 DIIS coeffs:      2.53454      2.77523     -9.83965      7.33616     -1.80627
 Iteration  1 RMS(Cart)=  0.07148574 RMS(Int)=  0.00645655
 Iteration  2 RMS(Cart)=  0.00437284 RMS(Int)=  0.00376774
 Iteration  3 RMS(Cart)=  0.00019753 RMS(Int)=  0.00376601
 Iteration  4 RMS(Cart)=  0.00000322 RMS(Int)=  0.00376601
 Iteration  5 RMS(Cart)=  0.00000012 RMS(Int)=  0.00376601
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.71075  -0.00131  -0.00132   0.00027  -0.00105   2.70970
    R2        2.68165   0.00211  -0.00019   0.00112   0.00093   2.68258
    R3        2.67243   0.00024   0.00126  -0.00018   0.00108   2.67350
    R4        1.82068  -0.00006   0.00092  -0.00008   0.00084   1.82152
    R5        2.68241  -0.00199  -0.00176  -0.00043  -0.00219   2.68022
    R6        1.82224  -0.00004   0.00043  -0.00023   0.00020   1.82244
    R7        2.34139   0.00035  -0.00049   0.00010  -0.00039   2.34100
    R8        2.71489   0.00006   0.00020   0.00099   0.00119   2.71609
    R9        2.65013  -0.00003  -0.00076   0.00044  -0.00053   2.64960
   R10        2.68734  -0.00039  -0.00093   0.00047  -0.00067   2.68667
   R11        2.64370  -0.00021   0.00052  -0.00050   0.00029   2.64399
   R12        2.53794  -0.00035   0.00027  -0.00066  -0.00033   2.53761
   R13        2.61557  -0.00128  -0.00001  -0.00082  -0.00085   2.61472
   R14        2.55927   0.00065   0.00172  -0.00043   0.00129   2.56056
   R15        2.68365   0.00170   0.00203   0.00050   0.00255   2.68620
   R16        2.66356  -0.00094  -0.00070  -0.00034  -0.00101   2.66255
   R17        1.88297   0.00037   0.00044   0.00012   0.00055   1.88352
   R18        2.67803  -0.00053  -0.00493   0.00303  -0.00190   2.67612
   R19        1.88887  -0.00057  -0.00125   0.00060  -0.00065   1.88823
   R20        1.88514  -0.00054  -0.00107   0.00058  -0.00049   1.88465
   R21        2.89427  -0.00025  -0.00181   0.00306  -0.00165   2.89262
   R22        2.90188  -0.00084  -0.00332   0.00321  -0.00254   2.89934
   R23        2.12058  -0.00008   0.00020  -0.00044  -0.00024   2.12035
   R24        2.13236  -0.00082  -0.00054  -0.00079  -0.00132   2.13103
   R25        2.14027  -0.00070  -0.00064  -0.00046  -0.00111   2.13916
   R26        2.71706   0.00105  -0.00005   0.00072   0.00075   2.71781
   R27        2.73900  -0.00039  -0.00006  -0.00115  -0.00121   2.73779
   R28        2.12152  -0.00093   0.00103   0.00115  -0.00317   2.11835
   R29        2.12707  -0.00066  -0.00217  -0.00009  -0.00226   2.12481
   R30        5.08059  -0.00006   0.09259  -0.03195   0.06346   5.14405
   R31        5.59766   0.00030  -0.07034   0.02855  -0.03574   5.56192
   R32        2.12500  -0.00109  -0.00211   0.00327  -0.00894   2.11606
   R33        2.12147  -0.00044   0.00070  -0.00082  -0.00012   2.12135
   R34        2.07021  -0.00001   0.00009  -0.00006   0.00003   2.07025
    A1        2.01074   0.00133  -0.00066   0.00278   0.00212   2.01286
    A2        1.87406   0.00006  -0.00853   0.00317  -0.00536   1.86871
    A3        1.85920  -0.00044  -0.00042  -0.00075  -0.00117   1.85802
    A4        2.22732  -0.00056  -0.00035  -0.00142  -0.00016   2.22716
    A5        2.20530  -0.00003   0.00251  -0.00134   0.00275   2.20805
    A6        1.83801   0.00061   0.00152  -0.00046   0.00165   1.83966
    A7        1.82910   0.00059   0.00017   0.00045   0.00068   1.82978
    A8        1.99558   0.00037  -0.00086   0.00076  -0.00018   1.99540
    A9        2.14296   0.00003   0.00094  -0.00019   0.00082   2.14378
   A10        2.04596  -0.00029  -0.00197  -0.00021  -0.00212   2.04385
   A11        2.09324   0.00025   0.00043   0.00038   0.00088   2.09412
   A12        1.99255  -0.00012   0.00565  -0.00301   0.00280   1.99535
   A13        2.00500  -0.00025   0.00728  -0.00427   0.00317   2.00816
   A14        1.97487   0.00041   0.00547  -0.00247   0.00322   1.97810
   A15        1.87012  -0.00045  -0.00310   0.00175  -0.00319   1.86693
   A16        1.86621   0.00015  -0.00088   0.00132   0.00458   1.87079
   A17        1.94771   0.00026  -0.00173   0.00115  -0.00028   1.94743
   A18        1.91726   0.00063   0.00719  -0.00230   0.00633   1.92360
   A19        1.92469  -0.00022  -0.00331   0.00023  -0.00222   1.92247
   A20        1.93586  -0.00035   0.00185  -0.00206  -0.00483   1.93103
   A21        1.98667  -0.00123   0.00147  -0.00012   0.00135   1.98802
   A22        1.93493   0.00077   0.00002   0.00002   0.00004   1.93497
   A23        1.80175   0.00032  -0.00082  -0.00096  -0.00178   1.79997
   A24        1.90208  -0.00001  -0.00150   0.00074  -0.00076   1.90132
   A25        1.88603   0.00035   0.00098   0.00079   0.00176   1.88779
   A26        1.95098  -0.00022  -0.00004  -0.00057  -0.00061   1.95036
   A27        2.24856   0.00024  -0.00021   0.00014   0.00019   2.24874
   A28        1.84852  -0.00048  -0.00067   0.00002  -0.00098   1.84754
   A29        2.18582   0.00024   0.00093  -0.00019   0.00089   2.18671
   A30        1.92813  -0.00035   0.00003  -0.00030  -0.00018   1.92795
   A31        2.27383   0.00068  -0.00045   0.00075   0.00030   2.27414
   A32        2.08123  -0.00033   0.00041  -0.00045  -0.00012   2.08110
   A33        1.89771  -0.00056  -0.01724   0.01234  -0.01859   1.87911
   A34        1.95733   0.00032  -0.01039   0.00091   0.00681   1.96414
   A35        1.89272  -0.00041   0.01942  -0.01112   0.00227   1.89499
   A36        2.84222  -0.00118  -0.06263   0.01089  -0.02865   2.81357
   A37        1.91055   0.00020   0.00020   0.00001   0.00610   1.91665
   A38        1.89665   0.00006   0.00512  -0.00304   0.00152   1.89817
   A39        0.95432  -0.00057  -0.02922   0.01027  -0.01957   0.93475
   A40        1.90791   0.00038   0.00299   0.00072   0.00159   1.90949
   A41        1.40268   0.00059  -0.05407   0.02196  -0.03220   1.37048
   A42        1.33526   0.00064   0.10193  -0.03527   0.06376   1.39903
   A43        1.86582   0.00021   0.00415   0.00035   0.00271   1.86854
   A44        1.88611   0.00017  -0.07497   0.02728  -0.04629   1.83983
   A45        1.92230   0.00005   0.00549  -0.00200   0.00051   1.92281
   A46        1.92104   0.00020  -0.00094   0.00069   0.00046   1.92150
   A47        0.79353  -0.00039   0.02092  -0.00724   0.01242   0.80595
   A48        1.92256  -0.00010  -0.00178  -0.00134   0.00339   1.92594
   A49        1.92400  -0.00026  -0.00332   0.00072  -0.00611   1.91789
   A50        1.17632   0.00030   0.01780  -0.00479   0.01130   1.18762
   A51        2.44256  -0.00048   0.07281  -0.02745   0.04383   2.48639
   A52        1.90790  -0.00008  -0.00353   0.00152  -0.00091   1.90699
   A53        1.98006  -0.00035  -0.00078   0.00004  -0.00101   1.97906
   A54        2.10863   0.00028  -0.00101   0.00042  -0.00027   2.10836
   A55        2.19428   0.00008   0.00173  -0.00064   0.00142   2.19570
   A56        2.05621  -0.00064  -0.00190  -0.00025  -0.00214   2.05407
   A57        2.24033   0.00070   0.00311  -0.00029   0.00283   2.24316
   A58        1.98664  -0.00006  -0.00122   0.00055  -0.00069   1.98595
   A59        2.17348  -0.00025  -0.00023  -0.00054  -0.00079   2.17269
   A60        2.06585   0.00017  -0.00144   0.00089  -0.00054   2.06531
   A61        2.04261   0.00008   0.00159  -0.00012   0.00147   2.04408
   A62        0.97477  -0.00016   0.03509  -0.01205   0.01909   0.99386
   A63        1.19990   0.00013  -0.03640   0.01421  -0.02373   1.17617
    D1       -2.50147   0.00018  -0.04207   0.01626  -0.02486  -2.52633
    D2        1.72685  -0.00040  -0.04843   0.01738  -0.03294   1.69391
    D3       -0.39291  -0.00023  -0.04909   0.01836  -0.02980  -0.42271
    D4        1.47731  -0.00035  -0.02961  -0.00796  -0.03756   1.43975
    D5       -0.67445  -0.00002  -0.02874  -0.00887  -0.03760  -0.71205
    D6       -2.76605  -0.00033  -0.02823  -0.00766  -0.03589  -2.80193
    D7       -2.36577   0.00032  -0.26466   0.10396  -0.17124  -2.53701
    D8       -0.25054   0.00039  -0.28239   0.11297  -0.17191  -0.42246
    D9        1.85800   0.00080  -0.27206   0.10695  -0.16403   1.69396
   D10       -2.60536   0.00030   0.06191  -0.04493   0.02894  -2.57643
   D11        3.11191   0.00010   0.01610  -0.00516   0.00730   3.11921
   D12       -2.33722  -0.00026   0.02284  -0.00964   0.01426  -2.32296
   D13       -1.08263   0.00012   0.01963  -0.00768   0.01329  -1.06934
   D14        1.02223   0.00018   0.01817  -0.00662   0.01278   1.03501
   D15       -1.69973  -0.00023  -0.05494   0.01462  -0.04027  -1.74000
   D16        0.46982  -0.00011  -0.05501   0.01513  -0.03983   0.42999
   D17        2.59325  -0.00017  -0.05537   0.01536  -0.03996   2.55329
   D18        1.24681  -0.00006   0.00625  -0.01023  -0.00402   1.24280
   D19       -2.86683   0.00006   0.00619  -0.00971  -0.00357  -2.87040
   D20       -0.74339   0.00000   0.00583  -0.00948  -0.00370  -0.74709
   D21       -0.14968   0.00015   0.05115  -0.01928   0.03195  -0.11773
   D22        3.01684   0.00009   0.04527  -0.01813   0.02722   3.04406
   D23       -3.12872   0.00004   0.00012   0.00149   0.00161  -3.12711
   D24        0.03780  -0.00002  -0.00577   0.00264  -0.00312   0.03468
   D25       -3.02410   0.00004  -0.03853   0.01301  -0.02538  -3.04949
   D26        0.13826  -0.00016  -0.05703   0.02234  -0.03462   0.10364
   D27       -0.04237   0.00008   0.01160  -0.00742   0.00416  -0.03820
   D28        3.12000  -0.00012  -0.00689   0.00190  -0.00508   3.11493
   D29       -0.00136   0.00009   0.00797  -0.00684   0.00110  -0.00026
   D30        3.14137   0.00003   0.00523  -0.00402   0.00121  -3.14060
   D31        0.02709  -0.00011  -0.01210   0.00883  -0.00328   0.02380
   D32       -3.13648   0.00010   0.00753  -0.00103   0.00648  -3.13001
   D33       -3.09539  -0.00004  -0.00439   0.00149  -0.00288  -3.09827
   D34        0.01685   0.00002   0.00255   0.00014   0.00267   0.01952
   D35       -0.03702  -0.00001  -0.00018  -0.00175  -0.00191  -0.03892
   D36        3.04927   0.00007  -0.00212   0.00341   0.00131   3.05059
   D37        3.12072   0.00003  -0.00022  -0.00108  -0.00131   3.11941
   D38       -0.02287  -0.00004  -0.00137  -0.00070  -0.00208  -0.02495
   D39        0.02789   0.00022   0.00811  -0.00050   0.00765   0.03554
   D40       -3.11571   0.00015   0.00695  -0.00012   0.00688  -3.10883
   D41        0.04289   0.00002  -0.00028   0.00212   0.00184   0.04473
   D42       -3.04407  -0.00007   0.00172  -0.00300  -0.00129  -3.04536
   D43        3.13445  -0.00020  -0.00900   0.00151  -0.00745   3.12700
   D44        0.04749  -0.00029  -0.00701  -0.00362  -0.01058   0.03691
   D45        0.15039  -0.00004   0.02617  -0.01308   0.01316   0.16356
   D46       -3.04234   0.00003   0.02433  -0.00833   0.01608  -3.02626
   D47        2.47315   0.00020   0.04899  -0.02448   0.02444   2.49759
   D48       -0.71959   0.00027   0.04715  -0.01973   0.02735  -0.69223
   D49        1.58729   0.00011  -0.10873   0.03578  -0.05947   1.52782
   D50       -0.55638  -0.00005  -0.08520   0.02676  -0.05979  -0.61618
   D51       -2.63896  -0.00067  -0.09222   0.02770  -0.06625  -2.70521
   D52       -1.64019  -0.00026   0.02885  -0.01303   0.01063  -1.62956
   D53       -2.67468   0.00037  -0.10772   0.03712  -0.05252  -2.72720
   D54        1.46483   0.00021  -0.08420   0.02810  -0.05285   1.41199
   D55       -0.61775  -0.00041  -0.09122   0.02903  -0.05930  -0.67705
   D56        0.38103   0.00000   0.02986  -0.01169   0.01757   0.39861
   D57       -0.53579   0.00020  -0.10286   0.03315  -0.05585  -0.59164
   D58       -2.67947   0.00004  -0.07934   0.02413  -0.05617  -2.73564
   D59        1.52114  -0.00058  -0.08636   0.02506  -0.06262   1.45851
   D60        2.51992  -0.00017   0.03472  -0.01566   0.01425   2.53417
   D61       -3.05421  -0.00006  -0.09079   0.03548  -0.05399  -3.10820
   D62        1.50185  -0.00004   0.01250  -0.00158   0.01137   1.51321
   D63        1.14050  -0.00018  -0.09901   0.03842  -0.05814   1.08236
   D64       -0.96643   0.00016  -0.09134   0.03692  -0.05524  -1.02168
   D65        1.20529   0.00007  -0.09055   0.03387  -0.05604   1.14925
   D66       -0.52184   0.00009   0.01274  -0.00319   0.00931  -0.51253
   D67       -0.88319  -0.00006  -0.09877   0.03681  -0.06019  -0.94338
   D68       -2.99012   0.00028  -0.09109   0.03531  -0.05730  -3.04742
   D69       -0.92697   0.00015  -0.09241   0.03652  -0.05430  -0.98127
   D70       -2.65410   0.00018   0.01088  -0.00055   0.01106  -2.64304
   D71       -3.01544   0.00003  -0.10063   0.03946  -0.05845  -3.07389
   D72        1.16081   0.00037  -0.09296   0.03796  -0.05555   1.10525
   D73       -0.02401  -0.00003  -0.00116   0.00252   0.00139  -0.02262
   D74        3.11660   0.00002   0.00124   0.00005   0.00129   3.11789
   D75        3.14137  -0.00009  -0.00677   0.00361  -0.00312   3.13825
   D76       -0.00122  -0.00004  -0.00437   0.00114  -0.00321  -0.00443
   D77        0.00021   0.00002   0.00502  -0.00339   0.00163   0.00183
   D78       -3.13913   0.00010   0.00635  -0.00382   0.00251  -3.13662
   D79       -3.14017  -0.00004   0.00207  -0.00036   0.00175  -3.13842
   D80        0.00368   0.00004   0.00340  -0.00079   0.00263   0.00631
   D81       -2.73380   0.00068   0.04881  -0.02196   0.02665  -2.70716
   D82       -0.62598   0.00032   0.02053  -0.00579   0.01178  -0.61420
   D83        1.44964   0.00074   0.02897  -0.00905   0.01827   1.46791
   D84        0.19436  -0.00010  -0.06015   0.02062  -0.03790   0.15646
   D85       -0.25905   0.00023  -0.44626   0.19183  -0.26540  -0.52445
   D86       -0.53810   0.00004  -0.05544   0.02048  -0.03305  -0.57115
   D87       -2.67287  -0.00006  -0.14231   0.04790  -0.08773  -2.76060
   D88        1.64350  -0.00009  -0.12697   0.04438  -0.08078   1.56273
   D89       -0.79573   0.00004  -0.12842   0.04548  -0.08525  -0.88098
   D90        0.88340   0.00009  -0.05308   0.01835  -0.03576   0.84765
   D91       -2.62592  -0.00003  -0.16202   0.05817  -0.10390  -2.72982
   D92        2.02488  -0.00041  -0.15716   0.05189  -0.10153   1.92335
   D93       -1.59351  -0.00037   0.02460  -0.01209   0.01503  -1.57848
   D94        0.46036  -0.00015   0.03206  -0.01368   0.02074   0.48110
   D95        0.18388  -0.00012  -0.05566   0.01781  -0.03367   0.15021
   D96        2.57694  -0.00059   0.02455  -0.01266   0.01472   2.59166
         Item               Value     Threshold  Converged?
 Maximum Force            0.002105     0.000450     NO 
 RMS     Force            0.000467     0.000300     NO 
 Maximum Displacement     0.375946     0.001800     NO 
 RMS     Displacement     0.069817     0.001200     NO 
 Predicted change in Energy=-1.671034D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.396075    1.401673    0.102107
      2          8           0        2.210410   -0.710572    2.270156
      3          8           0        4.287688   -1.477094   -0.992709
      4          8           0       -3.913820   -0.590082    1.534238
      5          7           0        0.006255    1.440136   -0.045580
      6          7           0       -1.692048    1.609955    1.512430
      7          7           0       -0.704873   -0.705143   -1.143773
      8          7           0       -2.771784   -1.579710   -0.171097
      9          7           0       -1.732717   -2.641720   -2.069007
     10          6           0        2.795744    0.024694    0.084823
     11          6           0        1.260925    1.714551   -0.690796
     12          6           0       -0.822671    0.323826   -0.226259
     13          6           0       -1.880187    0.459305    0.739000
     14          6           0        3.316322   -0.306952    1.485563
     15          6           0        3.925114   -0.106726   -0.945336
     16          6           0       -0.561734    2.160440    1.040629
     17          6           0       -2.929572   -0.538565    0.783743
     18          6           0       -1.707884   -1.614816   -1.094166
     19          1           0        1.939201   -0.650345   -0.179045
     20          1           0        1.294410    1.164722   -1.674797
     21          1           0        1.347186    2.834279   -0.832856
     22          1           0        3.845681    0.583056    1.914830
     23          1           0        4.035020   -1.168340    1.409622
     24          1           0        4.804907    0.515090   -0.640055
     25          1           0        3.564164    0.231766   -1.952957
     26          1           0       -0.091312    3.077079    1.412995
     27          1           0       -3.482124   -2.278169   -0.202923
     28          1           0        2.371102   -0.397909    3.167670
     29          1           0        4.982971   -1.552947   -1.656698
     30          1           0       -0.910620   -2.692170   -2.634713
     31          1           0       -2.039726   -3.531012   -1.738041
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.032571   0.000000
     3  O    3.614432   3.943212   0.000000
     4  O    6.769997   6.169464   8.627686   0.000000
     5  N    2.394688   3.853113   5.266683   4.688773   0.000000
     6  N    4.329566   4.603061   7.180726   3.126805   2.310945
     7  N    3.950540   4.489300   5.054145   4.181187   2.512758
     8  N    5.972441   5.615814   7.107863   2.278547   4.105207
     9  N    6.173304   6.172999   6.225757   4.685061   4.876456
    10  C    1.433912   2.378847   2.375361   6.891807   3.130771
    11  C    1.419561   3.943347   4.408973   6.086057   1.437290
    12  C    3.410264   4.062222   5.472341   3.672844   1.402109
    13  C    4.424942   4.521730   6.692618   2.422659   2.266332
    14  C    2.383318   1.414756   2.907682   7.235847   4.043916
    15  C    2.389636   3.693809   1.418313   8.235945   4.308108
    16  C    3.194556   4.176031   6.393982   4.364115   1.421724
    17  C    5.708911   5.353356   7.491692   1.238806   3.636222
    18  C    5.231898   5.243029   5.998012   3.581164   3.656574
    19  H    2.120981   2.464907   2.619342   6.098920   2.850299
    20  H    2.104091   4.463008   4.050204   6.364189   2.095124
    21  H    2.006659   4.789552   5.221115   6.708768   2.088429
    22  H    2.461190   2.115146   3.590734   7.856905   4.395337
    23  H    3.316731   2.068639   2.435234   7.970819   5.015247
    24  H    2.671948   4.086929   2.088224   9.053461   4.923025
    25  H    2.637499   4.533799   2.089442   8.291936   4.213901
    26  H    3.272997   4.514305   6.760439   5.298522   2.194662
    27  H    6.941722   6.401439   7.850825   2.460432   5.100915
    28  H    3.554828   0.963904   4.706027   6.496558   4.392709
    29  H    4.302929   4.880253   0.964393   9.500635   6.026769
    30  H    5.931607   6.142092   5.585248   5.551408   4.961877
    31  H    6.884320   6.487233   6.694047   4.782165   5.635847
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.659182   0.000000
     8  N    3.764845   2.446035   0.000000
     9  N    5.559234   2.379675   2.410309   0.000000
    10  C    4.969043   3.781061   5.799739   5.679411   0.000000
    11  C    3.685810   3.150312   5.233066   5.462459   2.410990
    12  C    2.330876   1.383649   2.724983   3.608098   3.644060
    13  C    1.399138   2.506420   2.404330   4.186049   4.741431
    14  C    5.362744   4.820992   6.436572   6.601432   1.530707
    15  C    6.367111   4.672713   6.900548   6.300784   1.534266
    16  C    1.342847   3.606059   4.510135   5.839672   4.092387
    17  C    2.584296   2.948280   1.421478   3.740843   5.795256
    18  C    4.146534   1.354990   1.408961   1.416144   4.935653
    19  H    4.599567   2.815107   4.801787   4.584813   1.122038
    20  H    4.390396   2.788461   5.130980   4.879334   2.578746
    21  H    4.029427   4.103063   6.073478   6.403159   3.291538
    22  H    5.646493   5.632233   7.267702   7.575531   2.182444
    23  H    6.366223   5.403791   7.000033   6.894817   2.171227
    24  H    6.931259   5.665719   7.874920   7.399182   2.191501
    25  H    6.444849   4.444913   6.826471   6.027216   2.187669
    26  H    2.173636   4.606378   5.601781   6.893708   4.406380
    27  H    4.611325   3.327572   0.996715   2.583576   6.693101
    28  H    4.824989   5.305144   6.244460   7.021310   3.140519
    29  H    8.037611   5.773511   7.895818   6.815856   3.210266
    30  H    6.026418   2.492692   3.281905   0.999206   5.339884
    31  H    6.092289   3.181277   2.607452   0.997313   6.272771
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.547799   0.000000
    13  C    3.672403   1.438201   0.000000
    14  C    3.612156   4.523215   5.305489   0.000000
    15  C    3.237243   4.821193   6.071153   2.513958   0.000000
    16  C    2.553181   2.246384   2.173282   4.617933   5.405173
    17  C    4.981070   2.490553   1.448777   6.289466   7.082578
    18  C    4.478975   2.301130   2.773475   5.797254   5.833280
    19  H    2.512903   2.929023   4.081894   2.187533   2.196946
    20  H    1.127693   2.699518   4.049950   4.030115   3.011527
    21  H    1.131995   3.373220   4.304320   4.372630   3.912528
    22  H    3.840643   5.142467   5.846662   1.120985   2.943239
    23  H    4.518675   5.338522   6.171599   1.124403   2.585523
    24  H    3.741804   5.646011   6.826082   2.722112   1.119772
    25  H    3.016059   4.715324   6.077777   3.489278   1.122570
    26  H    2.847975   3.286706   3.241463   4.803010   5.641809
    27  H    6.219031   3.720701   3.308653   7.277056   7.754580
    28  H    4.536821   4.715913   4.970585   1.931631   4.406422
    29  H    5.046101   6.266889   7.542643   3.768823   1.927862
    30  H    5.283333   3.860650   4.717393   6.366551   5.737843
    31  H    6.285456   4.315842   4.699343   7.033736   6.923397
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599621   0.000000
    18  C    4.485929   2.485433   0.000000
    19  H    3.955097   4.964313   3.881866   0.000000
    20  H    3.436606   5.175677   4.132401   2.438750   0.000000
    21  H    2.758257   5.681561   5.403350   3.594518   1.870581
    22  H    4.762109   6.959989   6.687809   3.088731   4.442156
    23  H    5.687449   7.020959   6.280863   2.680417   4.740017
    24  H    5.859413   7.934706   6.867254   3.127786   3.717029
    25  H    5.450172   7.088832   5.651715   2.562301   2.469729
    26  H    1.095528   4.639456   5.559949   4.533350   3.887389
    27  H    5.456770   2.074860   2.093389   5.660490   6.069200
    28  H    4.435198   5.813779   6.023473   3.383898   5.201016
    29  H    7.197817   8.342245   6.714746   3.501811   4.581652
    30  H    6.097350   4.516639   2.041962   4.280284   4.545241
    31  H    6.503698   4.013224   2.048537   5.153695   5.759374
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.342840   0.000000
    23  H    5.317341   1.832614   0.000000
    24  H    4.167930   2.729867   2.761855   0.000000
    25  H    3.597595   3.893898   3.672730   1.828505   0.000000
    26  H    2.678073   4.687420   5.920321   5.895063   5.726076
    27  H    7.060891   8.146669   7.767849   8.756042   7.681964
    28  H    5.244011   2.169398   2.540259   4.610396   5.295348
    29  H    5.757204   4.314134   3.232468   2.311287   2.299127
    30  H    6.235866   7.351725   6.567957   6.850725   5.388681
    31  H    7.266875   8.056491   7.238269   8.026552   6.753390
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541213   0.000000
    28  H    4.606290   7.011171   0.000000
    29  H    7.523862   8.619585   5.606291   0.000000
    30  H    7.095029   3.563374   7.049892   6.081839   0.000000
    31  H    7.575765   2.450861   7.303269   7.296413   1.668100
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278811   -1.084376   -0.728888
      2          8           0       -1.817307   -0.740355    2.248552
      3          8           0       -3.923643    1.964941    0.300824
      4          8           0        4.238249   -0.724111    1.068609
      5          7           0        0.089859   -1.156092   -1.073550
      6          7           0        1.817118   -2.331240   -0.085588
      7          7           0        0.964141    1.171666   -0.711438
      8          7           0        3.137565    1.159345    0.410686
      9          7           0        2.139561    3.211591   -0.365111
     10          6           0       -2.545514    0.038509    0.122053
     11          6           0       -1.206873   -0.912198   -1.643468
     12          6           0        1.014843   -0.207649   -0.614453
     13          6           0        2.087382   -0.959970   -0.021078
     14          6           0       -2.983215   -0.522176    1.477455
     15          6           0       -3.692169    0.831026   -0.519096
     16          6           0        0.623742   -2.418254   -0.695113
     17          6           0        3.228180   -0.254505    0.526509
     18          6           0        2.050553    1.806871   -0.209222
     19          1           0       -1.638076    0.686580    0.246678
     20          1           0       -1.221757    0.123488   -2.089366
     21          1           0       -1.404539   -1.707805   -2.424078
     22          1           0       -3.579962   -1.459019    1.326375
     23          1           0       -3.618565    0.245575    1.998196
     24          1           0       -4.616221    0.201193   -0.576790
     25          1           0       -3.400309    1.155966   -1.553211
     26          1           0        0.081114   -3.344814   -0.912420
     27          1           0        3.909830    1.692863    0.745959
     28          1           0       -1.975941   -1.524977    2.785502
     29          1           0       -4.631082    2.466956   -0.120561
     30          1           0        1.306942    3.640673   -0.713029
     31          1           0        2.541369    3.697719    0.407458
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6189461      0.2664975      0.2266790
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.2534088530 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.138907588558     A.U. after   14 cycles
             Convg  =    0.5476D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000932822   -0.001888142    0.000957935
      2        8           0.000055749    0.000152942    0.001633976
      3        8          -0.000376086    0.000408666   -0.000305130
      4        8          -0.000491746   -0.000386215    0.000203180
      5        7           0.000084249   -0.000015483    0.001081517
      6        7           0.000533968   -0.000425106   -0.000559444
      7        7          -0.000116993    0.000802081    0.000617114
      8        7           0.000839598   -0.001214429   -0.000755700
      9        7           0.000637816   -0.000812412   -0.000057858
     10        6           0.000456745    0.002517034   -0.000603891
     11        6          -0.001290601    0.000662979   -0.001671696
     12        6           0.001179180   -0.000694150   -0.001637379
     13        6          -0.001293658    0.000541957    0.001143633
     14        6           0.001907817    0.000092657   -0.001028163
     15        6          -0.000574829   -0.002543958   -0.001113365
     16        6           0.000301438    0.000113465   -0.000433951
     17        6           0.000773752    0.001260658    0.000214198
     18        6          -0.000553513   -0.000360035    0.000102294
     19        1           0.000017078   -0.000569817    0.000289350
     20        1          -0.000130596    0.000303039    0.000351166
     21        1          -0.000094170   -0.000355354   -0.000082044
     22        1          -0.001469564   -0.000017442    0.001035182
     23        1          -0.000237610   -0.000692084   -0.000060121
     24        1           0.000899708    0.001140690    0.000368307
     25        1          -0.000305731    0.000553294    0.000248455
     26        1          -0.000064761   -0.000065966    0.000136339
     27        1          -0.000385654    0.000208264   -0.000137647
     28        1          -0.000626473    0.000210068   -0.000274231
     29        1          -0.000018797    0.000063146    0.000023124
     30        1          -0.000439255    0.000321064    0.000332925
     31        1          -0.000149886    0.000688586   -0.000018073
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002543958 RMS     0.000803045

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001341360 RMS     0.000324477
 Search for a local minimum.
 Step number  21 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17   18
                                                     20   21
 DE=  1.15D-04 DEPred=-1.67D-04 R=-6.88D-01
 Trust test=-6.88D-01 RLast= 5.50D-01 DXMaxT set to 7.50D-01
     Eigenvalues ---    0.00021   0.00286   0.00623   0.00736   0.00926
     Eigenvalues ---    0.01362   0.01386   0.01448   0.01575   0.01627
     Eigenvalues ---    0.01884   0.01959   0.02005   0.02109   0.02218
     Eigenvalues ---    0.02248   0.02363   0.02385   0.02866   0.03293
     Eigenvalues ---    0.03525   0.03619   0.04053   0.04387   0.05007
     Eigenvalues ---    0.05395   0.05613   0.06249   0.06648   0.06909
     Eigenvalues ---    0.07772   0.08240   0.09155   0.11072   0.11311
     Eigenvalues ---    0.12317   0.13387   0.14134   0.14691   0.15671
     Eigenvalues ---    0.16013   0.16036   0.16186   0.16883   0.17431
     Eigenvalues ---    0.21392   0.23065   0.24098   0.24213   0.24830
     Eigenvalues ---    0.24964   0.25058   0.25138   0.26354   0.26541
     Eigenvalues ---    0.27171   0.30404   0.31046   0.32127   0.34039
     Eigenvalues ---    0.34338   0.34545   0.34804   0.35842   0.36745
     Eigenvalues ---    0.39190   0.39884   0.41411   0.42371   0.43183
     Eigenvalues ---    0.44573   0.44939   0.45294   0.46283   0.47994
     Eigenvalues ---    0.49799   0.50252   0.52301   0.52811   0.53013
     Eigenvalues ---    0.53084   0.55778   0.57805   0.59886   0.64989
     Eigenvalues ---    0.87185   0.978251000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-4.85327449D-05.
 DIIS coeffs:      0.51034      0.43708      3.93999     -8.55708      4.66967
 Iteration  1 RMS(Cart)=  0.01112566 RMS(Int)=  0.00426662
 Iteration  2 RMS(Cart)=  0.00031867 RMS(Int)=  0.00425418
 Iteration  3 RMS(Cart)=  0.00000395 RMS(Int)=  0.00425418
 Iteration  4 RMS(Cart)=  0.00000032 RMS(Int)=  0.00425418
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70970  -0.00134  -0.00088  -0.00095  -0.00183   2.70787
    R2        2.68258   0.00131  -0.00057   0.00123   0.00066   2.68324
    R3        2.67350   0.00110   0.00107  -0.00151  -0.00044   2.67307
    R4        1.82152  -0.00029   0.00031  -0.00070  -0.00038   1.82113
    R5        2.68022  -0.00055  -0.00078  -0.00021  -0.00099   2.67923
    R6        1.82244  -0.00003   0.00038  -0.00041  -0.00003   1.82241
    R7        2.34100   0.00053  -0.00058   0.00089   0.00031   2.34131
    R8        2.71609  -0.00063   0.00012  -0.00097  -0.00085   2.71523
    R9        2.64960  -0.00020  -0.00041   0.00075   0.00009   2.64969
   R10        2.68667  -0.00052  -0.00023   0.00020  -0.00028   2.68639
   R11        2.64399  -0.00044   0.00001  -0.00048  -0.00016   2.64382
   R12        2.53761  -0.00014  -0.00003   0.00015   0.00019   2.53781
   R13        2.61472  -0.00079  -0.00026  -0.00021  -0.00050   2.61422
   R14        2.56056   0.00024   0.00154  -0.00160  -0.00005   2.56051
   R15        2.68620   0.00098   0.00164  -0.00120   0.00046   2.68667
   R16        2.66255  -0.00059  -0.00091   0.00018  -0.00071   2.66184
   R17        1.88352   0.00013   0.00045  -0.00045   0.00000   1.88352
   R18        2.67612  -0.00032  -0.00270   0.00290   0.00020   2.67633
   R19        1.88823  -0.00057  -0.00048   0.00011  -0.00037   1.88786
   R20        1.88465  -0.00057  -0.00025  -0.00011  -0.00036   1.88429
   R21        2.89262   0.00031   0.00321  -0.00013  -0.00030   2.89232
   R22        2.89934  -0.00043  -0.00079   0.00337  -0.00002   2.89932
   R23        2.12035   0.00026   0.00030   0.00028   0.00058   2.12093
   R24        2.13103  -0.00046  -0.00070   0.00045  -0.00025   2.13078
   R25        2.13916  -0.00035  -0.00066   0.00059  -0.00007   2.13909
   R26        2.71781   0.00090   0.00007   0.00086   0.00102   2.71883
   R27        2.73779  -0.00022  -0.00039   0.00060   0.00021   2.73800
   R28        2.11835  -0.00061   0.00673  -0.00188  -0.00133   2.11703
   R29        2.12481   0.00038  -0.00052   0.00000  -0.00052   2.12429
   R30        5.14405   0.00037   0.03822  -0.05030  -0.00880   5.13524
   R31        5.56192   0.00071  -0.03198   0.04379   0.01844   5.58035
   R32        2.11606   0.00105   0.00886   0.00425   0.00205   2.11811
   R33        2.12135   0.00004   0.00029  -0.00012   0.00018   2.12153
   R34        2.07025  -0.00004  -0.00008   0.00019   0.00011   2.07036
    A1        2.01286   0.00037  -0.00069   0.00062  -0.00007   2.01279
    A2        1.86871   0.00069  -0.00277   0.00398   0.00121   1.86992
    A3        1.85802  -0.00011  -0.00044   0.00050   0.00006   1.85808
    A4        2.22716  -0.00042  -0.00038  -0.00231  -0.00075   2.22641
    A5        2.20805   0.00004  -0.00080  -0.00088   0.00020   2.20824
    A6        1.83966   0.00038   0.00023  -0.00039   0.00053   1.84019
    A7        1.82978   0.00037  -0.00011   0.00055   0.00051   1.83029
    A8        1.99540   0.00026  -0.00048   0.00088   0.00030   1.99570
    A9        2.14378  -0.00008   0.00090  -0.00135  -0.00034   2.14344
   A10        2.04385  -0.00013  -0.00190   0.00155  -0.00024   2.04360
   A11        2.09412   0.00020   0.00048  -0.00034   0.00026   2.09439
   A12        1.99535  -0.00018   0.00255  -0.00379  -0.00106   1.99429
   A13        2.00816  -0.00023   0.00335  -0.00490  -0.00138   2.00678
   A14        1.97810   0.00039   0.00160  -0.00127   0.00057   1.97867
   A15        1.86693  -0.00013   0.00171  -0.00031  -0.00059   1.86634
   A16        1.87079   0.00003  -0.00785   0.00465   0.00148   1.87228
   A17        1.94743   0.00016  -0.00043   0.00104   0.00092   1.94835
   A18        1.92360   0.00031   0.00353  -0.00276   0.00232   1.92591
   A19        1.92247  -0.00017  -0.00403   0.00053  -0.00253   1.91994
   A20        1.93103  -0.00019   0.00679  -0.00301  -0.00142   1.92960
   A21        1.98802  -0.00098   0.00024  -0.00108  -0.00084   1.98718
   A22        1.93497   0.00044   0.00023  -0.00006   0.00017   1.93514
   A23        1.79997   0.00031  -0.00037   0.00060   0.00022   1.80020
   A24        1.90132   0.00013  -0.00097   0.00120   0.00024   1.90156
   A25        1.88779   0.00022   0.00031  -0.00028   0.00003   1.88782
   A26        1.95036  -0.00013   0.00065  -0.00048   0.00018   1.95054
   A27        2.24874   0.00023  -0.00039   0.00044   0.00037   2.24911
   A28        1.84754  -0.00031  -0.00008   0.00018  -0.00030   1.84724
   A29        2.18671   0.00008   0.00044  -0.00069  -0.00008   2.18664
   A30        1.92795  -0.00028   0.00002  -0.00044  -0.00033   1.92762
   A31        2.27414   0.00058  -0.00062   0.00154   0.00093   2.27507
   A32        2.08110  -0.00030   0.00060  -0.00110  -0.00060   2.08050
   A33        1.87911   0.00039  -0.00005   0.01828   0.00368   1.88280
   A34        1.96414  -0.00048  -0.02061   0.00142  -0.00161   1.96253
   A35        1.89499  -0.00022   0.02139  -0.02149  -0.00719   1.88779
   A36        2.81357   0.00030  -0.05464   0.03261   0.00539   2.81896
   A37        1.91665   0.00010  -0.00914   0.00458   0.00223   1.91888
   A38        1.89817  -0.00016   0.00431  -0.00431  -0.00055   1.89762
   A39        0.93475  -0.00009  -0.01384   0.01730   0.00288   0.93763
   A40        1.90949   0.00038   0.00447   0.00123   0.00333   1.91282
   A41        1.37048   0.00023  -0.02197   0.03381   0.01128   1.38177
   A42        1.39903   0.00012   0.04645  -0.05324  -0.01020   1.38882
   A43        1.86854   0.00020   0.00372  -0.00223  -0.00056   1.86798
   A44        1.83983   0.00021  -0.03216   0.04340   0.01291   1.85274
   A45        1.92281   0.00012   0.00747  -0.00352   0.00058   1.92339
   A46        1.92150   0.00004  -0.00093   0.00129   0.00116   1.92265
   A47        0.80595  -0.00027   0.00769  -0.01138  -0.00499   0.80096
   A48        1.92594  -0.00028  -0.00927   0.00160  -0.00034   1.92560
   A49        1.91789  -0.00017   0.00241   0.00074  -0.00096   1.91693
   A50        1.18762   0.00001   0.00935  -0.00803  -0.00099   1.18663
   A51        2.48639  -0.00033   0.03081  -0.04367  -0.01458   2.47181
   A52        1.90699   0.00009  -0.00337   0.00204   0.00012   1.90711
   A53        1.97906  -0.00016   0.00003   0.00004  -0.00030   1.97876
   A54        2.10836   0.00022  -0.00138   0.00179   0.00076   2.10912
   A55        2.19570  -0.00006   0.00110  -0.00186  -0.00041   2.19529
   A56        2.05407  -0.00049  -0.00158   0.00071  -0.00086   2.05321
   A57        2.24316   0.00041   0.00271  -0.00235   0.00038   2.24354
   A58        1.98595   0.00008  -0.00113   0.00164   0.00048   1.98644
   A59        2.17269  -0.00004  -0.00033   0.00062   0.00027   2.17296
   A60        2.06531   0.00004  -0.00086   0.00093   0.00008   2.06539
   A61        2.04408   0.00000   0.00112  -0.00163  -0.00050   2.04358
   A62        0.99386  -0.00018   0.01845  -0.02064  -0.00665   0.98722
   A63        1.17617   0.00002  -0.01342   0.02071   0.00545   1.18162
    D1       -2.52633   0.00006  -0.01829   0.02250   0.00526  -2.52107
    D2        1.69391  -0.00025  -0.01930   0.02350   0.00210   1.69601
    D3       -0.42271  -0.00013  -0.02229   0.02356   0.00233  -0.42039
    D4        1.43975  -0.00013  -0.01209   0.00826  -0.00383   1.43592
    D5       -0.71205   0.00009  -0.01117   0.00752  -0.00365  -0.71570
    D6       -2.80193  -0.00015  -0.01184   0.00777  -0.00407  -2.80600
    D7       -2.53701   0.00011  -0.09166   0.16404   0.06050  -2.47650
    D8       -0.42246   0.00020  -0.11570   0.18302   0.06478  -0.35768
    D9        1.69396   0.00021  -0.10872   0.17066   0.06300   1.75697
   D10       -2.57643   0.00041   0.03327  -0.03518   0.01145  -2.56498
   D11        3.11921   0.00008   0.01209  -0.00845  -0.00059   3.11862
   D12       -2.32296  -0.00015   0.00816  -0.01344  -0.00385  -2.32681
   D13       -1.06934  -0.00006   0.00751  -0.00985  -0.00101  -1.07035
   D14        1.03501   0.00015   0.00752  -0.00873   0.00025   1.03527
   D15       -1.74000  -0.00006  -0.02442   0.02330  -0.00107  -1.74107
   D16        0.42999  -0.00009  -0.02468   0.02337  -0.00127   0.42872
   D17        2.55329  -0.00004  -0.02428   0.02334  -0.00089   2.55240
   D18        1.24280   0.00001   0.00945  -0.01068  -0.00128   1.24152
   D19       -2.87040  -0.00003   0.00918  -0.01061  -0.00148  -2.87188
   D20       -0.74709   0.00003   0.00959  -0.01064  -0.00110  -0.74820
   D21       -0.11773   0.00007   0.02867  -0.03072  -0.00194  -0.11968
   D22        3.04406   0.00008   0.02503  -0.02669  -0.00155   3.04251
   D23       -3.12711   0.00003   0.00065  -0.00243  -0.00177  -3.12888
   D24        0.03468   0.00003  -0.00299   0.00160  -0.00138   0.03330
   D25       -3.04949   0.00000  -0.02217   0.02703   0.00505  -3.04444
   D26        0.10364  -0.00006  -0.03027   0.02980  -0.00036   0.10328
   D27       -0.03820   0.00000   0.00581  -0.00100   0.00479  -0.03342
   D28        3.11493  -0.00006  -0.00229   0.00177  -0.00063   3.11430
   D29       -0.00026   0.00006   0.00384   0.00114   0.00495   0.00469
   D30       -3.14060   0.00002   0.00168   0.00159   0.00328  -3.13733
   D31        0.02380  -0.00004  -0.00595  -0.00008  -0.00602   0.01778
   D32       -3.13001   0.00003   0.00271  -0.00298  -0.00028  -3.13029
   D33       -3.09827   0.00001  -0.00372   0.00410   0.00041  -3.09786
   D34        0.01952   0.00000   0.00061  -0.00064  -0.00006   0.01946
   D35       -0.03892   0.00001   0.00104  -0.00021   0.00086  -0.03807
   D36        3.05059   0.00001  -0.00047  -0.00208  -0.00251   3.04808
   D37        3.11941   0.00001   0.00039   0.00004   0.00041   3.11982
   D38       -0.02495  -0.00001  -0.00020   0.00103   0.00082  -0.02413
   D39        0.03554   0.00017   0.00367   0.00272   0.00646   0.04199
   D40       -3.10883   0.00014   0.00308   0.00371   0.00687  -3.10196
   D41        0.04473  -0.00001  -0.00125  -0.00007  -0.00133   0.04340
   D42       -3.04536  -0.00001   0.00029   0.00170   0.00198  -3.04338
   D43        3.12700  -0.00018  -0.00488  -0.00276  -0.00757   3.11943
   D44        0.03691  -0.00018  -0.00333  -0.00099  -0.00426   0.03265
   D45        0.16356  -0.00002   0.01199  -0.01348  -0.00141   0.16215
   D46       -3.02626  -0.00002   0.01056  -0.01514  -0.00450  -3.03076
   D47        2.49759   0.00014   0.02170  -0.02478  -0.00315   2.49443
   D48       -0.69223   0.00014   0.02027  -0.02644  -0.00625  -0.69848
   D49        1.52782  -0.00001  -0.05834   0.05481   0.01158   1.53940
   D50       -0.61618   0.00028  -0.02742   0.03868   0.00984  -0.60633
   D51       -2.70521  -0.00015  -0.03035   0.03708   0.00478  -2.70043
   D52       -1.62956   0.00012   0.02170  -0.02321  -0.00740  -1.63695
   D53       -2.72720   0.00012  -0.06480   0.05871   0.01422  -2.71298
   D54        1.41199   0.00041  -0.03387   0.04257   0.01248   1.42447
   D55       -0.67705  -0.00002  -0.03680   0.04097   0.00743  -0.66962
   D56        0.39861   0.00025   0.01525  -0.01931  -0.00475   0.39385
   D57       -0.59164  -0.00003  -0.05669   0.05343   0.01229  -0.57935
   D58       -2.73564   0.00026  -0.02577   0.03730   0.01055  -2.72509
   D59        1.45851  -0.00017  -0.02870   0.03570   0.00549   1.46401
   D60        2.53417   0.00010   0.02335  -0.02459  -0.00669   2.52748
   D61       -3.10820   0.00014  -0.04080   0.05715   0.01786  -3.09034
   D62        1.51321   0.00010   0.00319  -0.00334   0.00024   1.51345
   D63        1.08236   0.00004  -0.04698   0.06184   0.01769   1.10005
   D64       -1.02168   0.00021  -0.03842   0.05780   0.01838  -1.00330
   D65        1.14925   0.00012  -0.04059   0.05636   0.01650   1.16575
   D66       -0.51253   0.00007   0.00340  -0.00412  -0.00112  -0.51365
   D67       -0.94338   0.00001  -0.04678   0.06105   0.01633  -0.92705
   D68       -3.04742   0.00019  -0.03821   0.05701   0.01702  -3.03040
   D69       -0.98127   0.00025  -0.04234   0.05958   0.01908  -0.96219
   D70       -2.64304   0.00020   0.00165  -0.00091   0.00146  -2.64158
   D71       -3.07389   0.00014  -0.04853   0.06427   0.01891  -3.05498
   D72        1.10525   0.00032  -0.03997   0.06023   0.01960   1.12486
   D73       -0.02262  -0.00005  -0.00044  -0.00177  -0.00216  -0.02478
   D74        3.11789  -0.00001   0.00145  -0.00215  -0.00070   3.11719
   D75        3.13825  -0.00005  -0.00392   0.00207  -0.00180   3.13645
   D76       -0.00443  -0.00001  -0.00203   0.00168  -0.00033  -0.00477
   D77        0.00183   0.00003   0.00327  -0.00106   0.00221   0.00404
   D78       -3.13662   0.00006   0.00395  -0.00219   0.00174  -3.13488
   D79       -3.13842  -0.00001   0.00095  -0.00058   0.00042  -3.13801
   D80        0.00631   0.00001   0.00163  -0.00171  -0.00005   0.00626
   D81       -2.70716  -0.00009   0.03205  -0.03746  -0.00662  -2.71378
   D82       -0.61420   0.00015   0.01252  -0.01026  -0.00149  -0.61568
   D83        1.46791   0.00025   0.01538  -0.01202   0.00124   1.46915
   D84        0.15646   0.00013  -0.02612   0.03293   0.00875   0.16520
   D85       -0.52445  -0.00024  -0.19074   0.27007   0.06763  -0.45682
   D86       -0.57115   0.00011  -0.02731   0.03490   0.00982  -0.56133
   D87       -2.76060   0.00014  -0.06444   0.07713   0.02049  -2.74011
   D88        1.56273  -0.00016  -0.05439   0.06952   0.01715   1.57987
   D89       -0.88098   0.00026  -0.04738   0.07043   0.02038  -0.86059
   D90        0.84765   0.00031  -0.01751   0.02562   0.00686   0.85451
   D91       -2.72982   0.00020  -0.06599   0.09043   0.02431  -2.70550
   D92        1.92335  -0.00006  -0.06702   0.08302   0.02061   1.94396
   D93       -1.57848  -0.00020   0.00868  -0.01807  -0.00647  -1.58495
   D94        0.48110  -0.00005   0.01229  -0.02200  -0.00701   0.47409
   D95        0.15021   0.00000  -0.02660   0.02934   0.00750   0.15771
   D96        2.59166  -0.00038   0.00729  -0.01877  -0.00834   2.58332
         Item               Value     Threshold  Converged?
 Maximum Force            0.001341     0.000450     NO 
 RMS     Force            0.000324     0.000300     NO 
 Maximum Displacement     0.075165     0.001800     NO 
 RMS     Displacement     0.011007     0.001200     NO 
 Predicted change in Energy=-8.076337D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.398870    1.403599    0.098717
      2          8           0        2.209369   -0.717818    2.269838
      3          8           0        4.268058   -1.485407   -1.003571
      4          8           0       -3.903690   -0.599686    1.541898
      5          7           0        0.009529    1.439523   -0.045281
      6          7           0       -1.682110    1.602664    1.520280
      7          7           0       -0.702474   -0.704546   -1.145327
      8          7           0       -2.765514   -1.583635   -0.168979
      9          7           0       -1.732616   -2.638719   -2.073353
     10          6           0        2.796530    0.027007    0.085099
     11          6           0        1.262110    1.715273   -0.692978
     12          6           0       -0.818274    0.322250   -0.225525
     13          6           0       -1.873162    0.454630    0.743840
     14          6           0        3.312406   -0.301882    1.488052
     15          6           0        3.925714   -0.110843   -0.944404
     16          6           0       -0.556591    2.158258    1.042747
     17          6           0       -2.921230   -0.544761    0.789035
     18          6           0       -1.704137   -1.615595   -1.094488
     19          1           0        1.939542   -0.648651   -0.177042
     20          1           0        1.294569    1.165226   -1.676737
     21          1           0        1.346769    2.835047   -0.835350
     22          1           0        3.832656    0.589995    1.922711
     23          1           0        4.033939   -1.160794    1.415096
     24          1           0        4.814378    0.496245   -0.631294
     25          1           0        3.570597    0.243037   -1.948912
     26          1           0       -0.086486    3.074872    1.415750
     27          1           0       -3.478477   -2.279259   -0.204119
     28          1           0        2.336768   -0.358134    3.154777
     29          1           0        4.962992   -1.565603   -1.667395
     30          1           0       -0.913541   -2.684328   -2.643494
     31          1           0       -2.034394   -3.529664   -1.742589
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.041396   0.000000
     3  O    3.613206   3.942410   0.000000
     4  O    6.768913   6.157381   8.604730   0.000000
     5  N    2.393945   3.853984   5.254389   4.689434   0.000000
     6  N    4.326068   4.592394   7.163135   3.128295   2.310679
     7  N    3.950982   4.488024   5.033491   4.180904   2.512784
     8  N    5.972110   5.607756   7.083597   2.278310   4.105564
     9  N    6.174739   6.171905   6.203439   4.684149   4.876495
    10  C    1.432942   2.381724   2.374446   6.885343   3.127231
    11  C    1.419910   3.949115   4.401880   6.085983   1.436840
    12  C    3.409467   4.058965   5.453784   3.673355   1.402157
    13  C    4.423459   4.513354   6.673213   2.423122   2.266551
    14  C    2.381904   1.414525   2.919279   7.222439   4.036409
    15  C    2.390165   3.693996   1.417789   8.229230   4.306804
    16  C    3.193032   4.174698   6.382864   4.365601   1.421575
    17  C    5.707549   5.342825   7.468877   1.238969   3.636320
    18  C    5.232011   5.238342   5.974306   3.580591   3.656670
    19  H    2.121027   2.462684   2.608697   6.091018   2.846538
    20  H    2.104409   4.467456   4.039882   6.363679   2.094806
    21  H    2.007097   4.796782   5.218099   6.709398   2.088039
    22  H    2.458586   2.113275   3.613862   7.836542   4.383034
    23  H    3.313973   2.062975   2.451557   7.958446   5.009014
    24  H    2.681583   4.083698   2.089019   9.051438   4.931506
    25  H    2.629189   4.535861   2.089890   8.292219   4.211484
    26  H    3.271807   4.514965   6.753615   5.299937   2.195039
    27  H    6.942504   6.396105   7.828036   2.459745   5.101055
    28  H    3.528040   0.963701   4.721492   6.450041   4.346030
    29  H    4.302328   4.878829   0.964378   9.478955   6.016546
    30  H    5.933207   6.144963   5.565585   5.550156   4.960738
    31  H    6.883409   6.481941   6.666786   4.781933   5.634828
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.659011   0.000000
     8  N    3.765615   2.445852   0.000000
     9  N    5.559323   2.379800   2.409714   0.000000
    10  C    4.959904   3.780496   5.796125   5.681388   0.000000
    11  C    3.685054   3.149561   5.232507   5.461783   2.410413
    12  C    2.330988   1.383386   2.725315   3.608023   3.640119
    13  C    1.399051   2.506622   2.405006   4.186303   4.735275
    14  C    5.345420   4.818308   6.428822   6.602777   1.530547
    15  C    6.360696   4.670436   6.895138   6.299316   1.534254
    16  C    1.342950   3.606189   4.511029   5.839871   4.086898
    17  C    2.584874   2.947909   1.421723   3.740418   5.789234
    18  C    4.146648   1.354963   1.408585   1.416252   4.934123
    19  H    4.589736   2.814418   4.797063   4.587059   1.122346
    20  H    4.390089   2.786866   5.129702   4.877617   2.579824
    21  H    4.030120   4.101732   6.072864   6.401358   3.291522
    22  H    5.621395   5.626375   7.255045   7.573993   2.183422
    23  H    6.349880   5.403475   6.994330   6.899761   2.170471
    24  H    6.932372   5.669373   7.873653   7.400721   2.192057
    25  H    6.440094   4.450034   6.830169   6.036893   2.187018
    26  H    2.173554   4.606795   5.602700   6.894106   4.401351
    27  H    4.611921   3.327430   0.996716   2.582882   6.691653
    28  H    4.761059   5.277110   6.211480   7.006732   3.127721
    29  H    8.022254   5.754257   7.872445   6.793199   3.209548
    30  H    6.025447   2.491705   3.280939   0.999013   5.344267
    31  H    6.091896   3.179940   2.607262   0.997124   6.271218
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546964   0.000000
    13  C    3.672002   1.438743   0.000000
    14  C    3.609643   4.515352   5.293041   0.000000
    15  C    3.239244   4.817653   6.066044   2.515847   0.000000
    16  C    2.552773   2.246756   2.173719   4.606487   5.402651
    17  C    4.980407   2.490675   1.448886   6.277407   7.076280
    18  C    4.478227   2.301107   2.773779   5.793191   5.829410
    19  H    2.512616   2.924132   4.074551   2.185760   2.196124
    20  H    1.127558   2.698283   4.049526   4.029884   3.014562
    21  H    1.131959   3.372454   4.304438   4.370612   3.916774
    22  H    3.836116   5.130083   5.827900   1.120282   2.952995
    23  H    4.516500   5.332451   6.160684   1.124128   2.584831
    24  H    3.756121   5.649929   6.827585   2.717454   1.120856
    25  H    3.012302   4.715775   6.077022   3.489459   1.122664
    26  H    2.848500   3.287282   3.241812   4.791676   5.640643
    27  H    6.218395   3.720885   3.309050   7.272521   7.750619
    28  H    4.501013   4.673719   4.919016   1.932098   4.403315
    29  H    5.040849   6.250281   7.525184   3.778660   1.927430
    30  H    5.281521   3.859426   4.716775   6.372155   5.738303
    31  H    6.283151   4.314820   4.699246   7.031634   6.917247
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600306   0.000000
    18  C    4.486268   2.485088   0.000000
    19  H    3.949342   4.956935   3.879830   0.000000
    20  H    3.436349   5.174655   4.130886   2.440333   0.000000
    21  H    2.758273   5.681334   5.402166   3.594566   1.870551
    22  H    4.743339   6.941748   6.680134   3.086598   4.441711
    23  H    5.676946   7.010409   6.279361   2.680241   4.740669
    24  H    5.866175   7.933515   6.867711   3.127590   3.732230
    25  H    5.445344   7.089486   5.657506   2.568068   2.470793
    26  H    1.095587   4.640074   5.560447   4.528399   3.888127
    27  H    5.457440   2.074936   2.093201   5.658140   6.067541
    28  H    4.377719   5.768718   5.997197   3.367968   5.172072
    29  H    7.188727   8.320885   6.691885   3.493308   4.573274
    30  H    6.096428   4.515620   2.041238   4.285726   4.541964
    31  H    6.503418   4.013133   2.047623   5.152022   5.755720
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.338985   0.000000
    23  H    5.315274   1.833972   0.000000
    24  H    4.187594   2.737793   2.746375   0.000000
    25  H    3.592207   3.895962   3.674503   1.829542   0.000000
    26  H    2.679401   4.668114   5.909210   5.904081   5.719659
    27  H    7.059574   8.136872   7.765901   8.755418   7.687375
    28  H    5.205537   2.157456   2.559520   4.604655   5.285015
    29  H    5.756308   4.337409   3.244804   2.312316   2.299824
    30  H    6.232327   7.355121   6.578060   6.853762   5.399945
    31  H    7.263944   8.051601   7.239280   8.021757   6.759568
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541888   0.000000
    28  H    4.547735   6.984982   0.000000
    29  H    7.519109   8.597028   5.622132   0.000000
    30  H    7.094355   3.562799   7.042417   6.061184   0.000000
    31  H    7.575575   2.452709   7.290394   7.268190   1.668093
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.282567   -1.081215   -0.733531
      2          8           0       -1.811037   -0.741152    2.251784
      3          8           0       -3.900279    1.977742    0.306203
      4          8           0        4.231963   -0.728511    1.070543
      5          7           0        0.085371   -1.153969   -1.077842
      6          7           0        1.807642   -2.332319   -0.085614
      7          7           0        0.962753    1.172164   -0.712617
      8          7           0        3.134747    1.156406    0.411832
      9          7           0        2.142288    3.209830   -0.366113
     10          6           0       -2.544891    0.036714    0.123642
     11          6           0       -1.210254   -0.907052   -1.647837
     12          6           0        1.010848   -0.207039   -0.616472
     13          6           0        2.081616   -0.961844   -0.021741
     14          6           0       -2.976291   -0.531407    1.477787
     15          6           0       -3.691160    0.836670   -0.508873
     16          6           0        0.617258   -2.417419   -0.701454
     17          6           0        3.222726   -0.257877    0.527414
     18          6           0        2.049328    1.805458   -0.208416
     19          1           0       -1.636180    0.683123    0.250365
     20          1           0       -1.224022    0.129920   -2.090429
     21          1           0       -1.408256   -1.700140   -2.430868
     22          1           0       -3.564946   -1.472612    1.327284
     23          1           0       -3.613132    0.231679    2.002949
     24          1           0       -4.622910    0.215072   -0.550998
     25          1           0       -3.407950    1.150689   -1.548853
     26          1           0        0.073888   -3.343302   -0.920089
     27          1           0        3.910198    1.687976    0.742821
     28          1           0       -1.941289   -1.558542    2.745370
     29          1           0       -4.607250    2.484852   -0.109798
     30          1           0        1.311805    3.639293   -0.718086
     31          1           0        2.540706    3.695090    0.408511
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6178587      0.2672977      0.2272441
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.4889620610 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.139023404960     A.U. after   13 cycles
             Convg  =    0.3972D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000573326   -0.001129481    0.000682250
      2        8          -0.000503545   -0.000044106    0.001689007
      3        8          -0.000237062    0.000152848   -0.000323132
      4        8          -0.000186838   -0.000256112    0.000042330
      5        7          -0.000327605   -0.000069764    0.000880727
      6        7           0.000073192   -0.000017128   -0.000990539
      7        7           0.000061589    0.000687618    0.000570699
      8        7           0.000731226   -0.000845751   -0.000423768
      9        7           0.000675551   -0.000660228    0.000077041
     10        6           0.000299272    0.001820685   -0.000486993
     11        6          -0.000916296    0.000875126   -0.001679999
     12        6           0.000731275   -0.000400417   -0.001176054
     13        6          -0.000770930    0.000168063    0.001107615
     14        6           0.002062123   -0.000374004   -0.000693356
     15        6          -0.000342623   -0.001661258   -0.000685001
     16        6           0.000478857   -0.000476418    0.000172479
     17        6           0.000525057    0.001149071    0.000380862
     18        6          -0.000718278   -0.000114345   -0.000326941
     19        1           0.000008014   -0.000490148    0.000178444
     20        1          -0.000064540    0.000264699    0.000296948
     21        1          -0.000019176   -0.000353823   -0.000102773
     22        1          -0.000976735    0.000217748    0.000797622
     23        1           0.000244690   -0.000670586   -0.000274793
     24        1           0.000418298    0.000711882    0.000124056
     25        1          -0.000181465    0.000469683    0.000265516
     26        1          -0.000101039   -0.000066531    0.000026822
     27        1          -0.000333935    0.000113484   -0.000050760
     28        1          -0.000764356    0.000339734   -0.000228686
     29        1           0.000015809    0.000047109    0.000011799
     30        1          -0.000285947    0.000176588    0.000195173
     31        1          -0.000167910    0.000435761   -0.000056594
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002062123 RMS     0.000644517

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001708868 RMS     0.000274455
 Search for a local minimum.
 Step number  22 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   20   21
                                                     22
 DE= -1.16D-04 DEPred=-8.08D-05 R= 1.43D+00
 SS=  1.41D+00  RLast= 1.58D-01 DXNew= 1.2613D+00 4.7387D-01
 Trust test= 1.43D+00 RLast= 1.58D-01 DXMaxT set to 7.50D-01
     Eigenvalues ---    0.00002   0.00278   0.00470   0.00627   0.00976
     Eigenvalues ---    0.01364   0.01383   0.01449   0.01586   0.01625
     Eigenvalues ---    0.01886   0.01915   0.02001   0.02009   0.02117
     Eigenvalues ---    0.02222   0.02339   0.02385   0.03181   0.03502
     Eigenvalues ---    0.03596   0.04022   0.04078   0.04583   0.04990
     Eigenvalues ---    0.05477   0.05680   0.06584   0.06733   0.06980
     Eigenvalues ---    0.07773   0.08189   0.08797   0.10940   0.11742
     Eigenvalues ---    0.12200   0.12528   0.14233   0.14634   0.15414
     Eigenvalues ---    0.16008   0.16020   0.16553   0.16973   0.17167
     Eigenvalues ---    0.21288   0.23260   0.23911   0.24157   0.24653
     Eigenvalues ---    0.24926   0.25077   0.25285   0.25648   0.26664
     Eigenvalues ---    0.27068   0.29602   0.30576   0.32520   0.33961
     Eigenvalues ---    0.34333   0.34550   0.35227   0.35797   0.36019
     Eigenvalues ---    0.38390   0.40011   0.41516   0.42914   0.44007
     Eigenvalues ---    0.44890   0.45049   0.45295   0.47157   0.47875
     Eigenvalues ---    0.49064   0.50085   0.52495   0.52723   0.52942
     Eigenvalues ---    0.52959   0.57459   0.57729   0.61362   0.75871
     Eigenvalues ---    0.87302   1.008251000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 Eigenvalue     1 is   1.55D-05 Eigenvector:
                          D85       D8        D9        D7        D91
   1                    0.47895   0.37685   0.36489   0.35286   0.16676
                          D92       D87       D89       D88       D71
   1                    0.15030   0.14060   0.13631   0.12675   0.11784
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-6.37036342D-05.
 DIIS coeffs:     -0.71059      3.59634     -8.69384      2.52086      4.28723
 EnCoef did   100 forward-backward iterations
 Matrix for removal  4 Erem=-0.138907588558482     Crem= 0.000D+00
 En-DIIS coeffs:      0.48797      0.00000      0.00571      0.50632      0.00000
 Point #    5 is marked for removal
 Maximum step size (   0.750) exceeded in Quadratic search.
    -- Step size scaled by   0.112
 Iteration  1 RMS(Cart)=  0.04674075 RMS(Int)=  0.01405299
 Iteration  2 RMS(Cart)=  0.01095018 RMS(Int)=  0.00118729
 Iteration  3 RMS(Cart)=  0.00060691 RMS(Int)=  0.00102543
 Iteration  4 RMS(Cart)=  0.00000213 RMS(Int)=  0.00102543
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00102543
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70787  -0.00049   0.00019  -0.00436  -0.00416   2.70370
    R2        2.68324   0.00122  -0.00012   0.00186   0.00174   2.68498
    R3        2.67307   0.00171  -0.00007  -0.00168  -0.00175   2.67131
    R4        1.82113  -0.00018  -0.00004  -0.00125  -0.00129   1.81984
    R5        2.67923  -0.00023   0.00022  -0.00237  -0.00215   2.67708
    R6        1.82241   0.00000  -0.00002  -0.00028  -0.00030   1.82211
    R7        2.34131   0.00019   0.00001   0.00119   0.00120   2.34251
    R8        2.71523  -0.00011  -0.00003  -0.00221  -0.00224   2.71300
    R9        2.64969  -0.00028   0.00005   0.00084   0.00091   2.65060
   R10        2.68639  -0.00046   0.00009  -0.00031  -0.00021   2.68618
   R11        2.64382  -0.00055  -0.00001  -0.00056  -0.00058   2.64324
   R12        2.53781  -0.00029   0.00000   0.00058   0.00058   2.53839
   R13        2.61422  -0.00063   0.00009  -0.00106  -0.00097   2.61325
   R14        2.56051   0.00028  -0.00010  -0.00101  -0.00111   2.55940
   R15        2.68667   0.00079  -0.00023  -0.00005  -0.00028   2.68639
   R16        2.66184  -0.00026   0.00010  -0.00132  -0.00121   2.66063
   R17        1.88352   0.00016  -0.00005  -0.00034  -0.00038   1.88314
   R18        2.67633  -0.00012   0.00017   0.00198   0.00216   2.67848
   R19        1.88786  -0.00035   0.00009  -0.00070  -0.00061   1.88725
   R20        1.88429  -0.00036   0.00008  -0.00082  -0.00075   1.88354
   R21        2.89232   0.00054   0.00025  -0.00017   0.00097   2.89329
   R22        2.89932  -0.00032   0.00016  -0.00044   0.00012   2.89944
   R23        2.12093   0.00025  -0.00003   0.00169   0.00166   2.12259
   R24        2.13078  -0.00039   0.00012   0.00000   0.00011   2.13089
   R25        2.13909  -0.00034   0.00009   0.00044   0.00053   2.13962
   R26        2.71883   0.00059  -0.00013   0.00253   0.00239   2.72122
   R27        2.73800  -0.00046   0.00008   0.00093   0.00101   2.73901
   R28        2.11703  -0.00025   0.00044  -0.00374  -0.00162   2.11541
   R29        2.12429   0.00069   0.00022  -0.00091  -0.00068   2.12361
   R30        5.13524   0.00030  -0.00500  -0.05394  -0.05934   5.07591
   R31        5.58035   0.00060   0.00211   0.07178   0.07216   5.65252
   R32        2.11811   0.00048   0.00065   0.00454   0.00730   2.12541
   R33        2.12153  -0.00003  -0.00001   0.00041   0.00040   2.12193
   R34        2.07036  -0.00009  -0.00001   0.00041   0.00040   2.07076
    A1        2.01279   0.00062  -0.00014   0.00001  -0.00012   2.01267
    A2        1.86992   0.00081   0.00040   0.00560   0.00600   1.87592
    A3        1.85808  -0.00008   0.00006   0.00050   0.00055   1.85863
    A4        2.22641  -0.00021   0.00005  -0.00294  -0.00296   2.22345
    A5        2.20824   0.00001  -0.00027  -0.00024  -0.00059   2.20766
    A6        1.84019   0.00021  -0.00018   0.00064   0.00043   1.84062
    A7        1.83029   0.00023  -0.00008   0.00120   0.00109   1.83138
    A8        1.99570   0.00018   0.00000   0.00104   0.00105   1.99675
    A9        2.14344  -0.00001  -0.00004  -0.00162  -0.00168   2.14176
   A10        2.04360  -0.00016   0.00019   0.00056   0.00072   2.04433
   A11        2.09439   0.00016  -0.00009   0.00025   0.00013   2.09452
   A12        1.99429  -0.00007  -0.00020  -0.00426  -0.00448   1.98980
   A13        2.00678  -0.00009  -0.00023  -0.00547  -0.00573   2.00105
   A14        1.97867   0.00023  -0.00036   0.00049   0.00009   1.97876
   A15        1.86634   0.00007   0.00035  -0.00113  -0.00036   1.86598
   A16        1.87228  -0.00009  -0.00059   0.00436   0.00269   1.87497
   A17        1.94835   0.00011  -0.00001   0.00290   0.00284   1.95120
   A18        1.92591   0.00014  -0.00065   0.00499   0.00411   1.93002
   A19        1.91994  -0.00010   0.00033  -0.00595  -0.00585   1.91410
   A20        1.92960  -0.00013   0.00051  -0.00467  -0.00304   1.92656
   A21        1.98718  -0.00079   0.00000  -0.00212  -0.00211   1.98507
   A22        1.93514   0.00032  -0.00002   0.00035   0.00033   1.93547
   A23        1.80020   0.00022   0.00010   0.00070   0.00080   1.80100
   A24        1.90156   0.00017   0.00005   0.00140   0.00145   1.90301
   A25        1.88782   0.00022  -0.00017  -0.00054  -0.00072   1.88711
   A26        1.95054  -0.00014   0.00004   0.00011   0.00015   1.95069
   A27        2.24911   0.00011  -0.00004   0.00098   0.00093   2.25004
   A28        1.84724  -0.00024   0.00010  -0.00043  -0.00032   1.84692
   A29        2.18664   0.00013  -0.00007  -0.00061  -0.00070   2.18594
   A30        1.92762  -0.00016   0.00003  -0.00083  -0.00081   1.92681
   A31        2.27507   0.00032  -0.00009   0.00270   0.00262   2.27768
   A32        2.08050  -0.00015   0.00005  -0.00187  -0.00181   2.07869
   A33        1.88280   0.00015   0.00126   0.01293   0.01687   1.89966
   A34        1.96253  -0.00026  -0.00040   0.00008  -0.00403   1.95849
   A35        1.88779   0.00000   0.00035  -0.02570  -0.02365   1.86415
   A36        2.81896   0.00004   0.00164   0.02103   0.01377   2.83273
   A37        1.91888  -0.00001  -0.00075   0.00737   0.00529   1.92417
   A38        1.89762  -0.00014  -0.00009  -0.00291  -0.00282   1.89480
   A39        0.93763  -0.00012   0.00147   0.01609   0.01735   0.95498
   A40        1.91282   0.00025  -0.00033   0.00765   0.00780   1.92062
   A41        1.38177   0.00016   0.00221   0.04928   0.05178   1.43354
   A42        1.38882   0.00002  -0.00495  -0.05719  -0.06144   1.32738
   A43        1.86798   0.00024  -0.00019  -0.00288  -0.00227   1.86571
   A44        1.85274   0.00020   0.00322   0.05831   0.06085   1.91359
   A45        1.92339   0.00005  -0.00003   0.00041   0.00107   1.92445
   A46        1.92265   0.00002  -0.00012   0.00351   0.00317   1.92583
   A47        0.80096  -0.00011  -0.00082  -0.01945  -0.01979   0.78117
   A48        1.92560  -0.00014  -0.00036  -0.00080  -0.00312   1.92248
   A49        1.91693  -0.00021   0.00063  -0.00104   0.00045   1.91738
   A50        1.18663  -0.00001  -0.00088  -0.00706  -0.00726   1.17937
   A51        2.47181  -0.00026  -0.00293  -0.06246  -0.06459   2.40722
   A52        1.90711   0.00005   0.00007   0.00075   0.00066   1.90777
   A53        1.97876  -0.00004   0.00010  -0.00042  -0.00032   1.97844
   A54        2.10912   0.00011  -0.00004   0.00254   0.00249   2.11161
   A55        2.19529  -0.00007  -0.00008  -0.00207  -0.00216   2.19313
   A56        2.05321  -0.00031   0.00022  -0.00126  -0.00105   2.05216
   A57        2.24354   0.00028  -0.00024  -0.00079  -0.00103   2.24251
   A58        1.98644   0.00004   0.00002   0.00205   0.00208   1.98852
   A59        2.17296  -0.00018   0.00005   0.00109   0.00114   2.17411
   A60        2.06539   0.00003   0.00005   0.00061   0.00065   2.06603
   A61        2.04358   0.00016  -0.00010  -0.00206  -0.00217   2.04141
   A62        0.98722  -0.00010  -0.00126  -0.02876  -0.02896   0.95825
   A63        1.18162   0.00006   0.00177   0.02681   0.02892   1.21054
    D1       -2.52107  -0.00007   0.00193   0.02531   0.02706  -2.49401
    D2        1.69601  -0.00023   0.00281   0.01783   0.02106   1.71707
    D3       -0.42039  -0.00008   0.00256   0.01900   0.02133  -0.39906
    D4        1.43592  -0.00004   0.00313   0.00000   0.00313   1.43905
    D5       -0.71570   0.00009   0.00308  -0.00055   0.00254  -0.71316
    D6       -2.80600  -0.00003   0.00299  -0.00125   0.00174  -2.80426
    D7       -2.47650   0.00026   0.01142   0.26008   0.27374  -2.20276
    D8       -0.35768   0.00019   0.01108   0.27816   0.28943  -0.06824
    D9        1.75697   0.00034   0.01065   0.27029   0.28087   2.03784
   D10       -2.56498   0.00046  -0.00362   0.01515   0.00915  -2.55583
   D11        3.11862   0.00000  -0.00056  -0.00551  -0.00494   3.11368
   D12       -2.32681  -0.00006  -0.00107  -0.01748  -0.01906  -2.34587
   D13       -1.07035   0.00000  -0.00113  -0.00797  -0.00947  -1.07982
   D14        1.03527   0.00011  -0.00114  -0.00451  -0.00590   1.02936
   D15       -1.74107  -0.00004   0.00343   0.01060   0.01403  -1.72704
   D16        0.42872  -0.00006   0.00344   0.01062   0.01405   0.44277
   D17        2.55240   0.00000   0.00341   0.01126   0.01467   2.56707
   D18        1.24152  -0.00002   0.00024  -0.01337  -0.01312   1.22840
   D19       -2.87188  -0.00004   0.00025  -0.01335  -0.01309  -2.88497
   D20       -0.74820   0.00002   0.00022  -0.01271  -0.01248  -0.76067
   D21       -0.11968   0.00012  -0.00275  -0.02540  -0.02814  -0.14781
   D22        3.04251   0.00010  -0.00235  -0.02177  -0.02410   3.01841
   D23       -3.12888   0.00011  -0.00007  -0.00544  -0.00552  -3.13440
   D24        0.03330   0.00009   0.00032  -0.00181  -0.00149   0.03182
   D25       -3.04444  -0.00022   0.00203   0.02915   0.03121  -3.01322
   D26        0.10328   0.00001   0.00306   0.02052   0.02359   0.12687
   D27       -0.03342  -0.00023  -0.00056   0.00920   0.00863  -0.02479
   D28        3.11430   0.00000   0.00047   0.00057   0.00101   3.11531
   D29        0.00469  -0.00019  -0.00031   0.01090   0.01058   0.01528
   D30       -3.13733  -0.00013  -0.00025   0.00828   0.00802  -3.12930
   D31        0.01778   0.00025   0.00054  -0.01242  -0.01188   0.00590
   D32       -3.13029   0.00001  -0.00055  -0.00327  -0.00382  -3.13411
   D33       -3.09786  -0.00002   0.00023   0.00378   0.00402  -3.09385
   D34        0.01946   0.00000  -0.00024  -0.00049  -0.00073   0.01873
   D35       -0.03807  -0.00002   0.00010   0.00171   0.00182  -0.03625
   D36        3.04808   0.00014   0.00005  -0.00624  -0.00619   3.04189
   D37        3.11982  -0.00002   0.00012   0.00084   0.00096   3.12078
   D38       -0.02413  -0.00005   0.00011   0.00217   0.00227  -0.02186
   D39        0.04199   0.00008  -0.00104   0.01555   0.01451   0.05650
   D40       -3.10196   0.00005  -0.00106   0.01688   0.01582  -3.08614
   D41        0.04340   0.00004  -0.00005  -0.00279  -0.00284   0.04056
   D42       -3.04338  -0.00011   0.00000   0.00500   0.00499  -3.03839
   D43        3.11943  -0.00008   0.00115  -0.01790  -0.01675   3.10269
   D44        0.03265  -0.00023   0.00120  -0.01012  -0.00892   0.02374
   D45        0.16215  -0.00008  -0.00113  -0.01185  -0.01299   0.14915
   D46       -3.03076   0.00005  -0.00117  -0.01912  -0.02030  -3.05106
   D47        2.49443   0.00009  -0.00212  -0.02151  -0.02363   2.47080
   D48       -0.69848   0.00023  -0.00217  -0.02878  -0.03093  -0.72941
   D49        1.53940   0.00005   0.00460   0.06274   0.06428   1.60368
   D50       -0.60633   0.00027   0.00476   0.04978   0.05487  -0.55146
   D51       -2.70043   0.00005   0.00566   0.03780   0.04388  -2.65655
   D52       -1.63695   0.00013  -0.00038  -0.03067  -0.03008  -1.66704
   D53       -2.71298   0.00006   0.00376   0.06989   0.06943  -2.64355
   D54        1.42447   0.00028   0.00393   0.05694   0.06003   1.48450
   D55       -0.66962   0.00007   0.00483   0.04496   0.04904  -0.62059
   D56        0.39385   0.00014  -0.00122  -0.02352  -0.02493   0.36892
   D57       -0.57935  -0.00007   0.00419   0.06337   0.06443  -0.51492
   D58       -2.72509   0.00015   0.00436   0.05041   0.05502  -2.67006
   D59        1.46401  -0.00007   0.00526   0.03843   0.04403   1.50804
   D60        2.52748   0.00001  -0.00079  -0.03005  -0.02993   2.49755
   D61       -3.09034   0.00020   0.00359   0.07899   0.08218  -3.00816
   D62        1.51345   0.00016  -0.00101  -0.00185  -0.00298   1.51047
   D63        1.10005   0.00008   0.00395   0.08068   0.08402   1.18407
   D64       -1.00330   0.00024   0.00369   0.08093   0.08490  -0.91839
   D65        1.16575   0.00008   0.00384   0.07523   0.07889   1.24464
   D66       -0.51365   0.00004  -0.00077  -0.00561  -0.00627  -0.51992
   D67       -0.92705  -0.00004   0.00419   0.07693   0.08073  -0.84632
   D68       -3.03040   0.00013   0.00393   0.07718   0.08161  -2.94878
   D69       -0.96219   0.00020   0.00351   0.08251   0.08555  -0.87664
   D70       -2.64158   0.00016  -0.00109   0.00166   0.00038  -2.64120
   D71       -3.05498   0.00009   0.00387   0.08420   0.08738  -2.96759
   D72        1.12486   0.00025   0.00361   0.08445   0.08827   1.21312
   D73       -0.02478   0.00006  -0.00002  -0.00557  -0.00559  -0.03037
   D74        3.11719   0.00001  -0.00007  -0.00329  -0.00337   3.11382
   D75        3.13645   0.00004   0.00036  -0.00213  -0.00177   3.13468
   D76       -0.00477  -0.00001   0.00031   0.00015   0.00046  -0.00431
   D77        0.00404  -0.00006  -0.00029   0.00340   0.00311   0.00715
   D78       -3.13488  -0.00003  -0.00028   0.00189   0.00162  -3.13326
   D79       -3.13801   0.00000  -0.00023   0.00059   0.00036  -3.13765
   D80        0.00626   0.00003  -0.00022  -0.00091  -0.00113   0.00513
   D81       -2.71378   0.00010  -0.00168  -0.03038  -0.03131  -2.74509
   D82       -0.61568   0.00012  -0.00087  -0.00885  -0.00886  -0.62455
   D83        1.46915   0.00010  -0.00164  -0.00319  -0.00418   1.46498
   D84        0.16520   0.00009   0.00277   0.04132   0.04352   0.20872
   D85       -0.45682  -0.00018   0.01956   0.33303   0.35478  -0.10204
   D86       -0.56133   0.00005   0.00224   0.04511   0.04680  -0.51454
   D87       -2.74011   0.00013   0.00639   0.09705   0.10123  -2.63888
   D88        1.57987  -0.00008   0.00606   0.08650   0.09214   1.67202
   D89       -0.86059   0.00016   0.00632   0.09472   0.10198  -0.75861
   D90        0.85451   0.00028   0.00279   0.03307   0.03615   0.89065
   D91       -2.70550   0.00018   0.00765   0.11533   0.12288  -2.58262
   D92        1.94396   0.00002   0.00758   0.10254   0.10912   2.05308
   D93       -1.58495  -0.00019  -0.00091  -0.02707  -0.02886  -1.61380
   D94        0.47409   0.00004  -0.00139  -0.03085  -0.03291   0.44118
   D95        0.15771   0.00002   0.00246   0.03598   0.03674   0.19445
   D96        2.58332  -0.00028  -0.00079  -0.03216  -0.03389   2.54943
         Item               Value     Threshold  Converged?
 Maximum Force            0.001709     0.000450     NO 
 RMS     Force            0.000274     0.000300     YES
 Maximum Displacement     0.417513     0.001800     NO 
 RMS     Displacement     0.053501     0.001200     NO 
 Predicted change in Energy=-4.184875D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.404571    1.406490    0.085007
      2          8           0        2.183805   -0.806933    2.233136
      3          8           0        4.212748   -1.494296   -1.065255
      4          8           0       -3.854130   -0.622594    1.592777
      5          7           0        0.017188    1.448789   -0.058649
      6          7           0       -1.645046    1.595151    1.539607
      7          7           0       -0.697506   -0.701581   -1.145786
      8          7           0       -2.738339   -1.596174   -0.138235
      9          7           0       -1.734480   -2.638035   -2.063815
     10          6           0        2.799522    0.031381    0.074771
     11          6           0        1.268358    1.718238   -0.709094
     12          6           0       -0.803597    0.323399   -0.223563
     13          6           0       -1.843941    0.448097    0.764240
     14          6           0        3.276775   -0.305509    1.490003
     15          6           0        3.950396   -0.108715   -0.930214
     16          6           0       -0.537801    2.165342    1.036388
     17          6           0       -2.883765   -0.559879    0.823962
     18          6           0       -1.691332   -1.619305   -1.079270
     19          1           0        1.948496   -0.644856   -0.208232
     20          1           0        1.299411    1.164048   -1.690640
     21          1           0        1.355070    2.837556   -0.855982
     22          1           0        3.736076    0.596085    1.968838
     23          1           0        4.032913   -1.134273    1.424773
     24          1           0        4.864136    0.425481   -0.549807
     25          1           0        3.648807    0.329638   -1.919023
     26          1           0       -0.072186    3.087840    1.401052
     27          1           0       -3.454009   -2.288796   -0.171843
     28          1           0        2.115830   -0.282018    3.037655
     29          1           0        4.918911   -1.576969   -1.716577
     30          1           0       -0.931329   -2.664287   -2.656805
     31          1           0       -2.003454   -3.535014   -1.722420
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.092319   0.000000
     3  O    3.606545   3.932997   0.000000
     4  O    6.749954   6.074595   8.538122   0.000000
     5  N    2.392075   3.877472   5.222809   4.690942   0.000000
     6  N    4.307070   4.572864   7.116442   3.130698   2.310599
     7  N    3.947365   4.441865   4.974483   4.179742   2.513314
     8  N    5.959475   5.520308   7.013370   2.277993   4.107440
     9  N    6.173115   6.096694   6.137978   4.682477   4.877619
    10  C    1.430739   2.395917   2.371615   6.855881   3.125416
    11  C    1.420832   3.983874   4.372261   6.084241   1.435655
    12  C    3.400094   4.029589   5.401498   3.674200   1.402636
    13  C    4.407916   4.467157   6.618416   2.423574   2.267671
    14  C    2.380272   1.413597   2.969614   7.138691   4.012579
    15  C    2.390835   3.689870   1.416651   8.218284   4.319209
    16  C    3.184107   4.204017   6.354335   4.368088   1.421466
    17  C    5.690268   5.265650   7.402889   1.239604   3.637207
    18  C    5.223734   5.162235   5.905420   3.579241   3.657036
    19  H    2.121795   2.458031   2.565712   6.075738   2.852310
    20  H    2.105488   4.479167   3.993174   6.366467   2.094891
    21  H    2.008697   4.848892   5.193752   6.716012   2.086706
    22  H    2.445093   2.108995   3.715189   7.696611   4.320640
    23  H    3.301810   2.044457   2.522340   7.905409   4.999880
    24  H    2.723018   4.055588   2.091779   9.038656   4.978082
    25  H    2.593042   4.547357   2.091335   8.338678   4.231093
    26  H    3.270051   4.577238   6.740868   5.301620   2.196634
    27  H    6.931383   6.305933   7.759419   2.459717   5.102114
    28  H    3.413585   0.963020   4.764511   6.151755   4.121540
    29  H    4.297515   4.865593   0.964220   9.424909   5.994233
    30  H    5.934390   6.088132   5.510303   5.547091   4.956561
    31  H    6.864105   6.373538   6.575528   4.785157   5.629336
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658435   0.000000
     8  N    3.767626   2.445497   0.000000
     9  N    5.559903   2.380745   2.408540   0.000000
    10  C    4.934096   3.775738   5.776003   5.679481   0.000000
    11  C    3.682354   3.148150   5.231140   5.461632   2.409231
    12  C    2.331128   1.382872   2.726769   3.608762   3.627222
    13  C    1.398745   2.506845   2.406960   4.187373   4.712830
    14  C    5.276296   4.785307   6.363849   6.571375   1.531061
    15  C    6.349185   4.690518   6.897749   6.324581   1.534319
    16  C    1.343257   3.606471   4.513437   5.840867   4.076300
    17  C    2.586644   2.946135   1.421576   3.738829   5.762866
    18  C    4.146491   1.354375   1.407943   1.417393   4.921823
    19  H    4.581061   2.807766   4.782920   4.580421   1.123224
    20  H    4.392058   2.786596   5.131492   4.878482   2.578748
    21  H    4.035234   4.101529   6.076933   6.402052   3.290495
    22  H    5.489885   5.571487   7.152887   7.526540   2.187125
    23  H    6.300966   5.401098   6.964639   6.906111   2.168528
    24  H    6.935650   5.705903   7.877443   7.430955   2.192726
    25  H    6.448917   4.533404   6.904752   6.148807   2.187569
    26  H    2.172833   4.608375   5.605155   6.895953   4.398598
    27  H    4.613725   3.326579   0.996513   2.580370   6.674630
    28  H    4.462297   5.058860   5.947792   6.811805   3.056851
    29  H    7.984398   5.712814   7.818248   6.746410   3.207418
    30  H    6.021800   2.487984   3.278619   0.998687   5.352325
    31  H    6.089981   3.172751   2.609367   0.996729   6.246411
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.544467   0.000000
    13  C    3.670201   1.440007   0.000000
    14  C    3.600739   4.470041   5.226508   0.000000
    15  C    3.252688   4.825612   6.062636   2.519910   0.000000
    16  C    2.551238   2.247416   2.174625   4.567479   5.402108
    17  C    4.977971   2.490901   1.449419   6.201658   7.070109
    18  C    4.476158   2.300958   2.774161   5.745373   5.842362
    19  H    2.509515   2.917493   4.064828   2.182541   2.194610
    20  H    1.127619   2.698453   4.052121   4.023190   3.037416
    21  H    1.132240   3.373541   4.309096   4.367546   3.927052
    22  H    3.810535   5.048723   5.710476   1.119425   2.991183
    23  H    4.509210   5.313535   6.121896   1.123766   2.569931
    24  H    3.824424   5.678033   6.835608   2.686054   1.124721
    25  H    3.009764   4.764297   6.114264   3.487589   1.122876
    26  H    2.850540   3.288840   3.242358   4.768466   5.642156
    27  H    6.216568   3.721683   3.310462   7.211007   7.755843
    28  H    4.330977   4.418724   4.623988   1.934832   4.374889
    29  H    5.019956   6.211891   7.482748   3.820390   1.926697
    30  H    5.276242   3.855288   4.714164   6.361446   5.774366
    31  H    6.271223   4.309708   4.698308   6.973534   6.914872
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.602152   0.000000
    18  C    4.486668   2.483258   0.000000
    19  H    3.953222   4.942002   3.867377   0.000000
    20  H    3.437240   5.176302   4.131026   2.427134   0.000000
    21  H    2.759691   5.686167   5.403150   3.591508   1.870930
    22  H    4.647371   6.816838   6.607244   3.078151   4.433024
    23  H    5.650640   6.966444   6.266775   2.692774   4.739211
    24  H    5.892712   7.930205   6.887354   3.124621   3.815003
    25  H    5.443524   7.140707   5.746360   2.601443   2.503610
    26  H    1.095801   4.641536   5.561550   4.539379   3.891119
    27  H    5.459252   2.075081   2.092528   5.647205   6.068268
    28  H    4.127517   5.474814   5.764710   3.270388   5.011429
    29  H    7.166548   8.268649   6.641029   3.459380   4.540334
    30  H    6.092606   4.511792   2.039168   4.285674   4.534956
    31  H    6.500247   4.013781   2.044750   5.124811   5.743789
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.321225   0.000000
    23  H    5.305480   1.838004   0.000000
    24  H    4.269121   2.764995   2.650044   0.000000
    25  H    3.561030   3.897957   3.670361   1.833293   0.000000
    26  H    2.682145   4.586292   5.888857   5.938121   5.698803
    27  H    7.062207   8.037560   7.741842   8.757951   7.769095
    28  H    5.046871   2.130407   2.646306   4.574235   5.224251
    29  H    5.738434   4.438868   3.293790   2.318224   2.299848
    30  H    6.224215   7.335616   6.606355   6.897357   5.521373
    31  H    7.255346   7.977065   7.218457   8.014009   6.849982
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.543618   0.000000
    28  H    4.338412   6.734325   0.000000
    29  H    7.509401   8.543928   5.668941   0.000000
    30  H    7.091635   3.560891   6.883840   6.024251   0.000000
    31  H    7.572850   2.462003   7.085816   7.193964   1.667540
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.286899   -1.093380   -0.721056
      2          8           0       -1.746493   -0.648887    2.291056
      3          8           0       -3.846380    2.000348    0.280958
      4          8           0        4.206541   -0.720874    1.084034
      5          7           0        0.075035   -1.163919   -1.092960
      6          7           0        1.786212   -2.334660   -0.073104
      7          7           0        0.950720    1.164778   -0.736456
      8          7           0        3.115255    1.158660    0.401616
      9          7           0        2.133081    3.204459   -0.405295
     10          6           0       -2.542086    0.025062    0.133918
     11          6           0       -1.225520   -0.918828   -1.649371
     12          6           0        0.995993   -0.213167   -0.628962
     13          6           0        2.063075   -0.964602   -0.020438
     14          6           0       -2.917343   -0.540031    1.506508
     15          6           0       -3.718273    0.804871   -0.468257
     16          6           0        0.605354   -2.424998   -0.706945
     17          6           0        3.200333   -0.254526    0.530244
     18          6           0        2.033529    1.801473   -0.230022
     19          1           0       -1.641539    0.689189    0.231819
     20          1           0       -1.246138    0.117387   -2.093623
     21          1           0       -1.430670   -1.713992   -2.428855
     22          1           0       -3.442105   -1.522051    1.390867
     23          1           0       -3.588808    0.196728    2.025324
     24          1           0       -4.662418    0.197764   -0.397504
     25          1           0       -3.508097    1.040207   -1.545891
     26          1           0        0.066951   -3.354121   -0.925189
     27          1           0        3.894425    1.691741    0.720610
     28          1           0       -1.694414   -1.556533    2.608660
     29          1           0       -4.570004    2.497225   -0.118043
     30          1           0        1.310099    3.626242   -0.782357
     31          1           0        2.506072    3.695807    0.377599
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6148285      0.2700755      0.2297671
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       799.4602734062 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.139545228382     A.U. after   14 cycles
             Convg  =    0.4141D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000537875    0.000622642    0.000189318
      2        8          -0.000947528   -0.000979133    0.001671830
      3        8          -0.000033489   -0.000305290   -0.000325572
      4        8           0.000784738   -0.000025803   -0.000586810
      5        7          -0.001293460   -0.000645892    0.000768594
      6        7          -0.000924192    0.000916741   -0.001955537
      7        7           0.000786418    0.000840311    0.000611227
      8        7           0.000997146   -0.000014245   -0.000001153
      9        7           0.000864512    0.000102100    0.000685833
     10        6          -0.000005249    0.000179422    0.000038680
     11        6           0.000295870    0.001770654   -0.002205560
     12        6          -0.000452672    0.000248429   -0.000272293
     13        6           0.000532951   -0.000822246    0.000736388
     14        6           0.002278314   -0.001014516    0.000296466
     15        6           0.000862036    0.000643708    0.000674487
     16        6           0.000799674   -0.001681655    0.001593642
     17        6          -0.000571999    0.001296626    0.001432277
     18        6          -0.001557996   -0.000166686   -0.001531234
     19        1           0.000079653   -0.000247752   -0.000107317
     20        1          -0.000016582    0.000285824    0.000380728
     21        1           0.000116094   -0.000558344   -0.000132244
     22        1           0.000111047    0.000283686    0.000029266
     23        1           0.000982635   -0.000625348   -0.000542151
     24        1          -0.001245992   -0.000543966   -0.001004598
     25        1           0.000016843    0.000198364    0.000472946
     26        1          -0.000117906   -0.000121414   -0.000262965
     27        1          -0.000385467   -0.000199095    0.000199549
     28        1          -0.001429214    0.001010861   -0.000461799
     29        1           0.000187883    0.000043361   -0.000046638
     30        1           0.000095898   -0.000223833   -0.000176460
     31        1          -0.000272093   -0.000267512   -0.000168900
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002278314 RMS     0.000808681

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002462521 RMS     0.000428508
 Search for a local minimum.
 Step number  23 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   22   23
 DE= -5.22D-04 DEPred=-4.18D-04 R= 1.25D+00
 SS=  1.41D+00  RLast= 7.50D-01 DXNew= 1.2613D+00 2.2488D+00
 Trust test= 1.25D+00 RLast= 7.50D-01 DXMaxT set to 1.26D+00
     Eigenvalues ---   -0.00090   0.00276   0.00465   0.00553   0.00675
     Eigenvalues ---    0.01361   0.01375   0.01428   0.01518   0.01626
     Eigenvalues ---    0.01826   0.01886   0.01976   0.02005   0.02114
     Eigenvalues ---    0.02220   0.02323   0.02381   0.02606   0.03229
     Eigenvalues ---    0.03519   0.03678   0.04010   0.04200   0.04809
     Eigenvalues ---    0.05104   0.05556   0.06169   0.06645   0.06911
     Eigenvalues ---    0.07712   0.07836   0.08593   0.09778   0.11087
     Eigenvalues ---    0.12050   0.12443   0.13886   0.14583   0.15374
     Eigenvalues ---    0.15991   0.16016   0.16157   0.16434   0.16976
     Eigenvalues ---    0.21271   0.23064   0.23276   0.24080   0.24306
     Eigenvalues ---    0.24843   0.25032   0.25100   0.25465   0.26476
     Eigenvalues ---    0.26913   0.29303   0.30564   0.30947   0.33954
     Eigenvalues ---    0.34254   0.34406   0.34641   0.35315   0.35894
     Eigenvalues ---    0.38291   0.39861   0.41128   0.42442   0.43118
     Eigenvalues ---    0.44014   0.44775   0.45285   0.45417   0.46435
     Eigenvalues ---    0.48606   0.49212   0.51270   0.52711   0.52871
     Eigenvalues ---    0.52980   0.53746   0.57513   0.59630   0.63904
     Eigenvalues ---    0.87097   0.976561000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.10748841D-03 EMin=-9.03128876D-04
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.08877283 RMS(Int)=  0.03273093
 Iteration  2 RMS(Cart)=  0.02300686 RMS(Int)=  0.00465106
 Iteration  3 RMS(Cart)=  0.00409575 RMS(Int)=  0.00106107
 Iteration  4 RMS(Cart)=  0.00008283 RMS(Int)=  0.00105730
 Iteration  5 RMS(Cart)=  0.00000008 RMS(Int)=  0.00105730
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70370   0.00154   0.00000   0.00287   0.00287   2.70657
    R2        2.68498   0.00091   0.00000   0.00530   0.00530   2.69028
    R3        2.67131   0.00246   0.00000   0.01197   0.01197   2.68328
    R4        1.81984   0.00027   0.00000   0.00009   0.00009   1.81994
    R5        2.67708   0.00032   0.00000   0.00266   0.00266   2.67974
    R6        1.82211   0.00017   0.00000   0.00151   0.00151   1.82362
    R7        2.34251  -0.00098   0.00000  -0.00225  -0.00225   2.34026
    R8        2.71300   0.00125   0.00000   0.00372   0.00372   2.71671
    R9        2.65060  -0.00050   0.00000  -0.00238  -0.00233   2.64826
   R10        2.68618  -0.00036   0.00000  -0.00067  -0.00057   2.68561
   R11        2.64324  -0.00075   0.00000  -0.00259  -0.00269   2.64056
   R12        2.53839  -0.00074   0.00000  -0.00305  -0.00302   2.53536
   R13        2.61325  -0.00045   0.00000  -0.00405  -0.00407   2.60918
   R14        2.55940   0.00072   0.00000   0.00595   0.00601   2.56540
   R15        2.68639   0.00070   0.00000   0.00710   0.00713   2.69352
   R16        2.66063   0.00036   0.00000  -0.00156  -0.00149   2.65914
   R17        1.88314   0.00041   0.00000   0.00237   0.00237   1.88551
   R18        2.67848   0.00002   0.00000  -0.00356  -0.00356   2.67493
   R19        1.88725   0.00019   0.00000  -0.00060  -0.00060   1.88664
   R20        1.88354   0.00026   0.00000  -0.00021  -0.00021   1.88333
   R21        2.89329   0.00090   0.00000   0.01530   0.01570   2.90899
   R22        2.89944   0.00001   0.00000   0.00744   0.00809   2.90753
   R23        2.12259   0.00012   0.00000   0.00335   0.00335   2.12593
   R24        2.13089  -0.00047   0.00000  -0.00387  -0.00387   2.12702
   R25        2.13962  -0.00053   0.00000  -0.00449  -0.00449   2.13513
   R26        2.72122  -0.00019   0.00000   0.00266   0.00250   2.72372
   R27        2.73901  -0.00104   0.00000  -0.00660  -0.00665   2.73235
   R28        2.11541   0.00025   0.00000   0.01158   0.01331   2.12872
   R29        2.12361   0.00115   0.00000   0.01214   0.01214   2.13575
   R30        5.07591   0.00014   0.00000  -0.04581  -0.04681   5.02910
   R31        5.65252   0.00013   0.00000   0.08309   0.08223   5.73474
   R32        2.12541  -0.00144   0.00000   0.01647   0.01798   2.14340
   R33        2.12193  -0.00034   0.00000  -0.00125  -0.00125   2.12068
   R34        2.07076  -0.00024   0.00000  -0.00171  -0.00171   2.06905
    A1        2.01267   0.00117   0.00000   0.00332   0.00332   2.01599
    A2        1.87592   0.00081   0.00000   0.02244   0.02244   1.89836
    A3        1.85863  -0.00010   0.00000   0.00343   0.00343   1.86207
    A4        2.22345   0.00030   0.00000   0.00510   0.00516   2.22861
    A5        2.20766  -0.00017   0.00000  -0.00575  -0.00564   2.20202
    A6        1.84062  -0.00013   0.00000  -0.00130  -0.00155   1.83906
    A7        1.83138  -0.00006   0.00000  -0.00116  -0.00181   1.82958
    A8        1.99675  -0.00001   0.00000  -0.00079  -0.00079   1.99596
    A9        2.14176   0.00029   0.00000   0.00356   0.00362   2.14538
   A10        2.04433  -0.00036   0.00000  -0.00729  -0.00732   2.03701
   A11        2.09452   0.00008   0.00000   0.00373   0.00369   2.09821
   A12        1.98980   0.00028   0.00000   0.00783   0.00772   1.99752
   A13        2.00105   0.00029   0.00000   0.00832   0.00821   2.00926
   A14        1.97876  -0.00021   0.00000   0.00570   0.00553   1.98429
   A15        1.86598   0.00049   0.00000   0.01773   0.01812   1.88410
   A16        1.87497  -0.00030   0.00000  -0.01167  -0.01294   1.86203
   A17        1.95120  -0.00002   0.00000   0.00161   0.00153   1.95273
   A18        1.93002  -0.00022   0.00000   0.00029   0.00029   1.93031
   A19        1.91410   0.00007   0.00000  -0.00279  -0.00312   1.91098
   A20        1.92656  -0.00002   0.00000  -0.00463  -0.00349   1.92308
   A21        1.98507  -0.00059   0.00000  -0.01516  -0.01516   1.96990
   A22        1.93547   0.00019   0.00000   0.00525   0.00524   1.94071
   A23        1.80100   0.00008   0.00000   0.00431   0.00430   1.80530
   A24        1.90301   0.00019   0.00000   0.00244   0.00244   1.90544
   A25        1.88711   0.00029   0.00000   0.00217   0.00217   1.88928
   A26        1.95069  -0.00017   0.00000   0.00092   0.00091   1.95160
   A27        2.25004  -0.00022   0.00000  -0.00135  -0.00110   2.24894
   A28        1.84692  -0.00011   0.00000  -0.00089  -0.00123   1.84570
   A29        2.18594   0.00034   0.00000   0.00237   0.00243   2.18838
   A30        1.92681   0.00010   0.00000   0.00080   0.00029   1.92710
   A31        2.27768  -0.00037   0.00000  -0.00241  -0.00213   2.27555
   A32        2.07869   0.00027   0.00000   0.00166   0.00170   2.08039
   A33        1.89966  -0.00027   0.00000   0.03796   0.03923   1.93889
   A34        1.95849   0.00033   0.00000  -0.02993  -0.03179   1.92670
   A35        1.86415   0.00023   0.00000  -0.00062   0.00151   1.86566
   A36        2.83273  -0.00059   0.00000   0.02231   0.01360   2.84633
   A37        1.92417  -0.00026   0.00000  -0.01812  -0.01948   1.90469
   A38        1.89480  -0.00001   0.00000  -0.00220  -0.00268   1.89211
   A39        0.95498  -0.00027   0.00000   0.01411   0.01400   0.96898
   A40        1.92062  -0.00001   0.00000   0.01447   0.01486   1.93549
   A41        1.43354   0.00010   0.00000   0.05265   0.05374   1.48728
   A42        1.32738  -0.00010   0.00000  -0.07549  -0.07436   1.25302
   A43        1.86571   0.00031   0.00000   0.01142   0.01264   1.87834
   A44        1.91359   0.00019   0.00000   0.06868   0.06754   1.98112
   A45        1.92445  -0.00019   0.00000   0.00490   0.00551   1.92996
   A46        1.92583   0.00001   0.00000   0.00217   0.00200   1.92783
   A47        0.78117   0.00018   0.00000  -0.02624  -0.02627   0.75490
   A48        1.92248   0.00028   0.00000  -0.01139  -0.01299   1.90949
   A49        1.91738  -0.00033   0.00000  -0.00632  -0.00604   1.91135
   A50        1.17937   0.00012   0.00000  -0.00401  -0.00288   1.17649
   A51        2.40722  -0.00017   0.00000  -0.07296  -0.07183   2.33539
   A52        1.90777  -0.00007   0.00000  -0.00072  -0.00116   1.90660
   A53        1.97844   0.00020   0.00000   0.00205   0.00063   1.97907
   A54        2.11161  -0.00021   0.00000  -0.00375  -0.00477   2.10684
   A55        2.19313   0.00002   0.00000   0.00182   0.00078   2.19391
   A56        2.05216   0.00006   0.00000  -0.00390  -0.00387   2.04829
   A57        2.24251   0.00018   0.00000   0.00724   0.00727   2.24978
   A58        1.98852  -0.00024   0.00000  -0.00334  -0.00340   1.98511
   A59        2.17411  -0.00065   0.00000  -0.00357  -0.00369   2.17042
   A60        2.06603   0.00005   0.00000  -0.00088  -0.00113   2.06490
   A61        2.04141   0.00063   0.00000   0.00646   0.00621   2.04762
   A62        0.95825   0.00016   0.00000  -0.02700  -0.02596   0.93229
   A63        1.21054   0.00017   0.00000   0.02813   0.02866   1.23919
    D1       -2.49401  -0.00041   0.00000  -0.02830  -0.02849  -2.52250
    D2        1.71707  -0.00026   0.00000  -0.03189  -0.03149   1.68559
    D3       -0.39906  -0.00002   0.00000  -0.01947  -0.01968  -0.41874
    D4        1.43905   0.00008   0.00000   0.06862   0.06862   1.50767
    D5       -0.71316   0.00013   0.00000   0.07262   0.07264  -0.64052
    D6       -2.80426   0.00019   0.00000   0.06649   0.06648  -2.73778
    D7       -2.20276   0.00081   0.00000   0.46779   0.47003  -1.73273
    D8       -0.06824   0.00051   0.00000   0.45155   0.45096   0.38271
    D9        2.03784   0.00084   0.00000   0.45122   0.45152   2.48936
   D10       -2.55583   0.00086   0.00000   0.21082   0.20886  -2.34697
   D11        3.11368  -0.00018   0.00000   0.00771   0.00858   3.12226
   D12       -2.34587   0.00009   0.00000  -0.01216  -0.01295  -2.35883
   D13       -1.07982   0.00023   0.00000   0.00357   0.00365  -1.07617
   D14        1.02936   0.00003   0.00000   0.00728   0.00712   1.03648
   D15       -1.72704   0.00000   0.00000   0.01656   0.01657  -1.71047
   D16        0.44277  -0.00003   0.00000   0.01441   0.01443   0.45720
   D17        2.56707   0.00005   0.00000   0.01831   0.01832   2.58539
   D18        1.22840  -0.00002   0.00000   0.00072   0.00071   1.22911
   D19       -2.88497  -0.00005   0.00000  -0.00142  -0.00143  -2.88640
   D20       -0.76067   0.00003   0.00000   0.00248   0.00246  -0.75821
   D21       -0.14781   0.00031   0.00000   0.01472   0.01463  -0.13318
   D22        3.01841   0.00019   0.00000   0.00929   0.00917   3.02758
   D23       -3.13440   0.00034   0.00000   0.02846   0.02842  -3.10599
   D24        0.03182   0.00022   0.00000   0.02303   0.02296   0.05477
   D25       -3.01322  -0.00076   0.00000  -0.05332  -0.05338  -3.06660
   D26        0.12687   0.00012   0.00000   0.03152   0.03134   0.15821
   D27       -0.02479  -0.00073   0.00000  -0.06564  -0.06564  -0.09042
   D28        3.11531   0.00015   0.00000   0.01920   0.01908   3.13439
   D29        0.01528  -0.00073   0.00000  -0.06102  -0.06099  -0.04571
   D30       -3.12930  -0.00047   0.00000  -0.03908  -0.03909   3.11479
   D31        0.00590   0.00091   0.00000   0.07831   0.07830   0.08420
   D32       -3.13411  -0.00003   0.00000  -0.01120  -0.01139   3.13768
   D33       -3.09385  -0.00010   0.00000  -0.00642  -0.00645  -3.10030
   D34        0.01873   0.00003   0.00000  -0.00008  -0.00007   0.01867
   D35       -0.03625  -0.00008   0.00000  -0.00145  -0.00143  -0.03767
   D36        3.04189   0.00044   0.00000   0.03750   0.03738   3.07927
   D37        3.12078  -0.00009   0.00000  -0.00725  -0.00723   3.11355
   D38       -0.02186  -0.00015   0.00000  -0.00586  -0.00586  -0.02772
   D39        0.05650  -0.00010   0.00000  -0.00734  -0.00734   0.04916
   D40       -3.08614  -0.00017   0.00000  -0.00595  -0.00597  -3.09210
   D41        0.04056   0.00016   0.00000   0.00482   0.00479   0.04535
   D42       -3.03839  -0.00034   0.00000  -0.03339  -0.03343  -3.07182
   D43        3.10269   0.00016   0.00000   0.00444   0.00444   3.10712
   D44        0.02374  -0.00035   0.00000  -0.03377  -0.03378  -0.01005
   D45        0.14915  -0.00023   0.00000  -0.02506  -0.02515   0.12400
   D46       -3.05106   0.00021   0.00000   0.01058   0.01057  -3.04049
   D47        2.47080   0.00005   0.00000   0.00037   0.00038   2.47118
   D48       -0.72941   0.00049   0.00000   0.03601   0.03610  -0.69331
   D49        1.60368   0.00025   0.00000   0.06765   0.06455   1.66823
   D50       -0.55146   0.00018   0.00000   0.09154   0.09138  -0.46008
   D51       -2.65655   0.00037   0.00000   0.08618   0.08661  -2.56993
   D52       -1.66704   0.00000   0.00000  -0.01252  -0.01122  -1.67825
   D53       -2.64355   0.00005   0.00000   0.06406   0.05968  -2.58387
   D54        1.48450  -0.00001   0.00000   0.08795   0.08651   1.57101
   D55       -0.62059   0.00017   0.00000   0.08259   0.08174  -0.53885
   D56        0.36892  -0.00020   0.00000  -0.01611  -0.01609   0.35283
   D57       -0.51492  -0.00007   0.00000   0.05659   0.05344  -0.46148
   D58       -2.67006  -0.00013   0.00000   0.08048   0.08027  -2.58979
   D59        1.50804   0.00005   0.00000   0.07512   0.07550   1.58354
   D60        2.49755  -0.00031   0.00000  -0.02358  -0.02233   2.47522
   D61       -3.00816   0.00029   0.00000   0.08045   0.07995  -2.92821
   D62        1.51047   0.00029   0.00000  -0.00340  -0.00302   1.50745
   D63        1.18407   0.00018   0.00000   0.07413   0.07316   1.25723
   D64       -0.91839   0.00030   0.00000   0.08628   0.08642  -0.83197
   D65        1.24464  -0.00001   0.00000   0.06580   0.06560   1.31024
   D66       -0.51992   0.00000   0.00000  -0.01805  -0.01736  -0.53728
   D67       -0.84632  -0.00012   0.00000   0.05948   0.05881  -0.78751
   D68       -2.94878   0.00000   0.00000   0.07163   0.07208  -2.87671
   D69       -0.87664   0.00006   0.00000   0.07221   0.07165  -0.80499
   D70       -2.64120   0.00006   0.00000  -0.01164  -0.01132  -2.65252
   D71       -2.96759  -0.00005   0.00000   0.06589   0.06485  -2.90274
   D72        1.21312   0.00007   0.00000   0.07804   0.07812   1.29124
   D73       -0.03037   0.00030   0.00000   0.02278   0.02281  -0.00756
   D74        3.11382   0.00008   0.00000   0.00370   0.00371   3.11753
   D75        3.13468   0.00020   0.00000   0.01767   0.01766  -3.13085
   D76       -0.00431  -0.00003   0.00000  -0.00141  -0.00145  -0.00576
   D77        0.00715  -0.00028   0.00000  -0.01787  -0.01785  -0.01070
   D78       -3.13326  -0.00021   0.00000  -0.01944  -0.01941   3.13052
   D79       -3.13765   0.00000   0.00000   0.00565   0.00565  -3.13199
   D80        0.00513   0.00008   0.00000   0.00408   0.00410   0.00923
   D81       -2.74509   0.00034   0.00000  -0.02564  -0.02290  -2.76798
   D82       -0.62455   0.00004   0.00000  -0.01034  -0.00778  -0.63233
   D83        1.46498  -0.00015   0.00000  -0.01533  -0.01415   1.45083
   D84        0.20872  -0.00009   0.00000   0.04871   0.04771   0.25643
   D85       -0.10204  -0.00004   0.00000   0.32764   0.33014   0.22810
   D86       -0.51454  -0.00011   0.00000   0.03254   0.03196  -0.48258
   D87       -2.63888   0.00017   0.00000   0.11401   0.11149  -2.52739
   D88        1.67202   0.00020   0.00000   0.09665   0.09676   1.76878
   D89       -0.75861  -0.00009   0.00000   0.12041   0.12169  -0.63692
   D90        0.89065   0.00021   0.00000   0.06207   0.06261   0.95326
   D91       -2.58262   0.00015   0.00000   0.13894   0.13855  -2.44407
   D92        2.05308   0.00007   0.00000   0.12038   0.11964   2.17273
   D93       -1.61380  -0.00024   0.00000  -0.03320  -0.03423  -1.64804
   D94        0.44118   0.00019   0.00000  -0.02315  -0.02336   0.41783
   D95        0.19445   0.00007   0.00000   0.04078   0.03854   0.23300
   D96        2.54943  -0.00008   0.00000  -0.03855  -0.03949   2.50994
         Item               Value     Threshold  Converged?
 Maximum Force            0.002463     0.000450     NO 
 RMS     Force            0.000429     0.000300     NO 
 Maximum Displacement     0.527589     0.001800     NO 
 RMS     Displacement     0.097914     0.001200     NO 
 Predicted change in Energy=-2.170969D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.391100    1.375064    0.129595
      2          8           0        2.248476   -1.044617    2.202380
      3          8           0        4.243259   -1.413054   -1.208045
      4          8           0       -3.913760   -0.525242    1.555072
      5          7           0        0.016390    1.454075   -0.067004
      6          7           0       -1.694916    1.681368    1.467126
      7          7           0       -0.691688   -0.719514   -1.102479
      8          7           0       -2.760127   -1.565935   -0.110396
      9          7           0       -1.696907   -2.704426   -1.950372
     10          6           0        2.819473    0.009425    0.075906
     11          6           0        1.282398    1.702910   -0.701089
     12          6           0       -0.811971    0.333826   -0.217955
     13          6           0       -1.873525    0.499887    0.742753
     14          6           0        3.288310   -0.396488    1.484836
     15          6           0        3.989719   -0.047616   -0.921369
     16          6           0       -0.539340    2.190585    1.013933
     17          6           0       -2.922276   -0.492939    0.813731
     18          6           0       -1.695716   -1.630234   -1.028537
     19          1           0        1.992291   -0.676725   -0.256634
     20          1           0        1.324269    1.141700   -1.675870
     21          1           0        1.388870    2.817401   -0.853273
     22          1           0        3.633438    0.522119    2.037996
     23          1           0        4.129816   -1.143560    1.379560
     24          1           0        4.903648    0.438877   -0.458171
     25          1           0        3.711415    0.504636   -1.857815
     26          1           0       -0.075909    3.123197    1.351962
     27          1           0       -3.482226   -2.254223   -0.129688
     28          1           0        1.836642   -0.406771    2.794871
     29          1           0        4.966305   -1.432478   -1.846865
     30          1           0       -0.878981   -2.760960   -2.520056
     31          1           0       -1.986378   -3.581989   -1.577102
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.189300   0.000000
     3  O    3.604631   3.968110   0.000000
     4  O    6.737537   6.217870   8.657942   0.000000
     5  N    2.384144   4.046699   5.233432   4.689873   0.000000
     6  N    4.310260   4.849941   7.210679   3.130516   2.309499
     7  N    3.925410   4.435352   4.984560   4.181156   2.509596
     8  N    5.936515   5.541373   7.090530   2.277650   4.102608
     9  N    6.138428   5.963754   6.124072   4.685234   4.876023
    10  C    1.432255   2.441093   2.387287   6.914493   3.156693
    11  C    1.423636   4.112462   4.328156   6.087280   1.437622
    12  C    3.385946   4.138171   5.439412   3.674604   1.401401
    13  C    4.396467   4.637552   6.699253   2.423491   2.266707
    14  C    2.404175   1.419929   3.032646   7.203563   4.066725
    15  C    2.384140   3.712647   1.418057   8.296135   4.332708
    16  C    3.167745   4.432928   6.387225   4.365232   1.421164
    17  C    5.673574   5.382320   7.501938   1.238414   3.633500
    18  C    5.203379   5.132098   5.945655   3.579910   3.656339
    19  H    2.125572   2.499545   2.552297   6.179535   2.912121
    20  H    2.110045   4.546973   3.907189   6.376098   2.096801
    21  H    2.012668   4.999112   5.115676   6.715003   2.088199
    22  H    2.431648   2.097571   3.827996   7.634813   4.287494
    23  H    3.305905   2.055787   2.604073   8.069215   5.075483
    24  H    2.744961   4.040944   2.104298   9.095567   5.006888
    25  H    2.539817   4.585363   2.093464   8.417346   4.214456
    26  H    3.261331   4.847334   6.766565   5.299194   2.192704
    27  H    6.909046   6.304176   7.845606   2.452348   5.098600
    28  H    3.253622   0.963068   4.777839   5.883728   3.868642
    29  H    4.291895   4.892179   0.965021   9.552580   6.000146
    30  H    5.900913   5.918464   5.456699   5.551125   4.958394
    31  H    6.829898   6.217453   6.606728   4.782156   5.626137
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.656990   0.000000
     8  N    3.764070   2.445220   0.000000
     9  N    5.560080   2.381022   2.410833   0.000000
    10  C    5.011047   3.774678   5.800724   5.645217   0.000000
    11  C    3.683207   3.150598   5.232234   5.464575   2.415412
    12  C    2.331300   1.380716   2.723229   3.607681   3.657727
    13  C    1.397324   2.507700   2.404485   4.189480   4.765445
    14  C    5.399105   4.758038   6.363644   6.479169   1.539369
    15  C    6.403856   4.732844   6.965874   6.360440   1.538600
    16  C    1.341656   3.601539   4.506379   5.838510   4.113268
    17  C    2.580881   2.949359   1.425350   3.745994   5.810717
    18  C    4.146690   1.357553   1.407156   1.415511   4.929017
    19  H    4.703981   2.814432   4.837102   4.537676   1.124995
    20  H    4.391486   2.803030   5.144345   4.898524   2.566398
    21  H    4.023004   4.111033   6.081092   6.419987   3.285533
    22  H    5.482801   5.487345   7.060682   7.397990   2.185221
    23  H    6.474209   5.439415   7.061847   6.890243   2.178506
    24  H    6.985098   5.750199   7.929292   7.461524   2.193959
    25  H    6.455102   4.632104   7.015810   6.289403   2.186337
    26  H    2.171018   4.601075   5.597452   6.891606   4.439271
    27  H    4.607946   3.329979   0.997767   2.589390   6.699088
    28  H    4.312207   4.656135   5.560083   6.346851   2.920949
    29  H    8.065385   5.751113   7.920283   6.784316   3.222580
    30  H    6.024753   2.492409   3.282265   0.998368   5.300246
    31  H    6.087298   3.177303   2.610439   0.996615   6.223093
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.548370   0.000000
    13  C    3.673117   1.441331   0.000000
    14  C    3.634477   4.499462   5.291381   0.000000
    15  C    3.231478   4.867906   6.119370   2.530516   0.000000
    16  C    2.549089   2.244867   2.170725   4.643877   5.409927
    17  C    4.979529   2.490242   1.445898   6.247485   7.140347
    18  C    4.481767   2.301213   2.776058   5.716616   5.902570
    19  H    2.522727   2.981038   4.162658   2.188817   2.197128
    20  H    1.125570   2.709557   4.060486   4.026604   3.014692
    21  H    1.129862   3.378679   4.308293   4.404964   3.870061
    22  H    3.797926   4.988630   5.657277   1.126471   3.034696
    23  H    4.532028   5.399627   6.256719   1.130191   2.552449
    24  H    3.843207   5.721629   6.883023   2.661283   1.134237
    25  H    2.945165   4.814492   6.160724   3.487743   1.122214
    26  H    2.842046   3.284359   3.237948   4.870708   5.634839
    27  H    6.219891   3.719685   3.306690   7.204029   7.831082
    28  H    4.120640   4.079308   4.335729   1.955413   4.309893
    29  H    4.971381   6.257926   7.564617   3.871586   1.930830
    30  H    5.282644   3.857702   4.718916   6.244694   5.798471
    31  H    6.275544   4.308146   4.696401   6.880786   6.973917
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.594408   0.000000
    18  C    4.484144   2.488340   0.000000
    19  H    4.030503   5.033133   3.886696   0.000000
    20  H    3.436312   5.186839   4.150056   2.401489   0.000000
    21  H    2.756329   5.685353   5.415427   3.595693   1.867837
    22  H    4.609182   6.745855   6.514302   3.065276   4.416893
    23  H    5.749018   7.104609   6.322390   2.732047   4.735943
    24  H    5.904379   7.983176   6.939607   3.124290   3.845608
    25  H    5.399840   7.220676   5.872175   2.629597   2.477381
    26  H    1.094896   4.633350   5.557486   4.615672   3.880025
    27  H    5.452042   2.075019   2.094972   5.698680   6.084847
    28  H    3.945032   5.155545   5.347230   3.067374   4.758972
    29  H    7.184906   8.378019   6.715005   3.456119   4.463189
    30  H    6.092802   4.520300   2.042114   4.208481   4.560451
    31  H    6.490762   4.016742   2.048111   5.100392   5.769175
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.320398   0.000000
    23  H    5.309194   1.858605   0.000000
    24  H    4.262293   2.802002   2.545620   0.000000
    25  H    3.428148   3.896630   3.656803   1.839768   0.000000
    26  H    2.664985   4.582085   5.991167   5.939540   5.612783
    27  H    7.069125   7.939748   7.839298   8.813828   7.895960
    28  H    4.889247   2.159670   2.793673   4.550157   5.098325
    29  H    5.643291   4.548530   3.345596   2.331173   2.308090
    30  H    6.248154   7.205301   6.550652   6.923086   5.672249
    31  H    7.271068   7.841873   7.217729   8.055546   7.017417
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.535665   0.000000
    28  H    4.266205   6.344799   0.000000
    29  H    7.510698   8.660348   5.691448   0.000000
    30  H    7.089481   3.570368   6.416016   6.032032   0.000000
    31  H    7.562329   2.468913   6.619036   7.282374   1.670204
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.243519   -1.182081   -0.602886
      2          8           0       -1.778690   -0.348136    2.440156
      3          8           0       -3.934667    1.939903    0.018888
      4          8           0        4.270259   -0.632768    1.029093
      5          7           0        0.100686   -1.221207   -1.035684
      6          7           0        1.875187   -2.330170   -0.058374
      7          7           0        0.923553    1.132397   -0.750181
      8          7           0        3.110044    1.202939    0.342239
      9          7           0        2.037523    3.214215   -0.442990
     10          6           0       -2.559881   -0.007196    0.152705
     11          6           0       -1.216896   -1.026619   -1.576857
     12          6           0        1.008475   -0.239225   -0.616690
     13          6           0        2.107693   -0.952950   -0.016899
     14          6           0       -2.909248   -0.445028    1.586547
     15          6           0       -3.778412    0.640705   -0.527513
     16          6           0        0.656639   -2.456320   -0.605428
     17          6           0        3.237334   -0.208632    0.493515
     18          6           0        2.002087    1.808718   -0.278690
     19          1           0       -1.699931    0.717596    0.180568
     20          1           0       -1.269870   -0.014228   -2.065903
     21          1           0       -1.424023   -1.859374   -2.311843
     22          1           0       -3.295805   -1.502892    1.565682
     23          1           0       -3.690824    0.261747    1.995128
     24          1           0       -4.700403    0.010854   -0.328228
     25          1           0       -3.602707    0.699244   -1.634339
     26          1           0        0.138490   -3.400928   -0.800450
     27          1           0        3.884189    1.757538    0.639997
     28          1           0       -1.386659   -1.222607    2.535617
     29          1           0       -4.690196    2.339831   -0.428884
     30          1           0        1.194772    3.609421   -0.803991
     31          1           0        2.420197    3.720521    0.325422
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6169419      0.2659048      0.2275275
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.8740156650 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.140210483742     A.U. after   14 cycles
             Convg  =    0.9391D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000362903   -0.000972956    0.001789142
      2        8           0.007678080   -0.002342204   -0.006358070
      3        8          -0.001169452    0.002647608    0.001432517
      4        8          -0.000230505    0.000107020    0.000784501
      5        7           0.002459089   -0.001462483    0.001926853
      6        7           0.003068540   -0.003270480    0.005642158
      7        7          -0.001131999   -0.001085515   -0.000641044
      8        7          -0.000960254    0.000403784    0.000663925
      9        7          -0.000786664    0.001025275   -0.000162919
     10        6           0.000797175   -0.004800926    0.000193697
     11        6           0.000995191   -0.002005541    0.002136025
     12        6          -0.000766156   -0.000123900   -0.000129863
     13        6          -0.001042964    0.001224335   -0.002845542
     14        6          -0.003872860    0.006265280    0.003022136
     15        6           0.004118957    0.001662657    0.004766208
     16        6          -0.003498599    0.006407378   -0.005507200
     17        6          -0.000789709   -0.001944650   -0.002687955
     18        6           0.002501545   -0.001350245    0.001615560
     19        1           0.000705369    0.001001422    0.000440260
     20        1           0.000016687   -0.000262790   -0.000349052
     21        1           0.000084151    0.000463962    0.000042488
     22        1           0.001734087   -0.003510045   -0.001967270
     23        1          -0.006002650    0.001563662    0.001822101
     24        1          -0.005161233   -0.003735012   -0.004103532
     25        1           0.000396328   -0.000220671    0.000017430
     26        1           0.000741370   -0.000009560    0.001057444
     27        1           0.000557576    0.000138805   -0.000346145
     28        1           0.000482719    0.002924273   -0.002917461
     29        1          -0.000353237    0.000798188    0.000551307
     30        1           0.000077726    0.000110664    0.000174741
     31        1          -0.000285407    0.000352665   -0.000062441
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007678080 RMS     0.002514571

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.010929240 RMS     0.001507574
 Search for a local minimum.
 Step number  24 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   23   24
 DE= -6.65D-04 DEPred=-2.17D-03 R= 3.06D-01
 Trust test= 3.06D-01 RLast= 1.02D+00 DXMaxT set to 1.26D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00072   0.00280   0.00599   0.00679   0.00820
     Eigenvalues ---    0.01362   0.01383   0.01436   0.01556   0.01626
     Eigenvalues ---    0.01884   0.01934   0.02004   0.02006   0.02110
     Eigenvalues ---    0.02222   0.02351   0.02385   0.03196   0.03523
     Eigenvalues ---    0.03727   0.03885   0.04078   0.04574   0.05009
     Eigenvalues ---    0.05194   0.05491   0.06410   0.06725   0.06833
     Eigenvalues ---    0.07809   0.08359   0.08627   0.09176   0.11269
     Eigenvalues ---    0.12163   0.12460   0.13945   0.14555   0.15396
     Eigenvalues ---    0.15961   0.16018   0.16288   0.16869   0.17576
     Eigenvalues ---    0.21299   0.23168   0.23793   0.24089   0.24545
     Eigenvalues ---    0.24885   0.25043   0.25355   0.25454   0.26481
     Eigenvalues ---    0.27104   0.29345   0.30568   0.31088   0.33959
     Eigenvalues ---    0.34306   0.34548   0.34973   0.35834   0.36095
     Eigenvalues ---    0.38351   0.39935   0.41444   0.42943   0.43470
     Eigenvalues ---    0.44714   0.44951   0.45294   0.46510   0.47958
     Eigenvalues ---    0.49200   0.50621   0.52260   0.52713   0.52906
     Eigenvalues ---    0.53097   0.56017   0.57639   0.60297   0.70146
     Eigenvalues ---    0.87147   0.980881000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.67199492D-03 EMin= 7.18997983D-04
 Quartic linear search produced a step of -0.25335.
 Iteration  1 RMS(Cart)=  0.06028292 RMS(Int)=  0.00218996
 Iteration  2 RMS(Cart)=  0.00244812 RMS(Int)=  0.00028477
 Iteration  3 RMS(Cart)=  0.00000871 RMS(Int)=  0.00028469
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00028469
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70657  -0.00223  -0.00073  -0.00304  -0.00377   2.70280
    R2        2.69028  -0.00185  -0.00134   0.00323   0.00189   2.69217
    R3        2.68328  -0.01093  -0.00303  -0.00172  -0.00475   2.67853
    R4        1.81994  -0.00006  -0.00002   0.00015   0.00013   1.82006
    R5        2.67974  -0.00399  -0.00067  -0.00475  -0.00542   2.67432
    R6        1.82362  -0.00065  -0.00038  -0.00009  -0.00048   1.82315
    R7        2.34026   0.00065   0.00057   0.00007   0.00064   2.34090
    R8        2.71671  -0.00024  -0.00094   0.00066  -0.00028   2.71643
    R9        2.64826   0.00127   0.00059  -0.00008   0.00051   2.64877
   R10        2.68561   0.00107   0.00014  -0.00146  -0.00132   2.68429
   R11        2.64056   0.00186   0.00068  -0.00147  -0.00078   2.63978
   R12        2.53536   0.00150   0.00077   0.00044   0.00120   2.53657
   R13        2.60918   0.00071   0.00103  -0.00192  -0.00089   2.60828
   R14        2.56540  -0.00098  -0.00152   0.00132  -0.00021   2.56520
   R15        2.69352  -0.00120  -0.00181   0.00204   0.00024   2.69376
   R16        2.65914  -0.00039   0.00038  -0.00030   0.00008   2.65922
   R17        1.88551  -0.00049  -0.00060   0.00039  -0.00021   1.88530
   R18        2.67493  -0.00110   0.00090  -0.00212  -0.00122   2.67371
   R19        1.88664  -0.00004   0.00015  -0.00203  -0.00188   1.88476
   R20        1.88333  -0.00025   0.00005  -0.00213  -0.00208   1.88125
   R21        2.90899  -0.00482  -0.00398  -0.00072  -0.00472   2.90426
   R22        2.90753  -0.00075  -0.00205  -0.00512  -0.00732   2.90021
   R23        2.12593  -0.00126  -0.00085   0.00335   0.00251   2.12844
   R24        2.12702   0.00043   0.00098  -0.00151  -0.00053   2.12649
   R25        2.13513   0.00046   0.00114  -0.00129  -0.00015   2.13498
   R26        2.72372  -0.00048  -0.00063   0.00296   0.00233   2.72605
   R27        2.73235   0.00170   0.00169  -0.00152   0.00017   2.73252
   R28        2.12872  -0.00187  -0.00337  -0.00790  -0.01160   2.11712
   R29        2.13575  -0.00567  -0.00308  -0.00089  -0.00396   2.13179
   R30        5.02910  -0.00167   0.01186   0.00344   0.01560   5.04469
   R31        5.73474  -0.00237  -0.02083   0.05098   0.03023   5.76497
   R32        2.14340  -0.00537  -0.00456  -0.01351  -0.01840   2.12500
   R33        2.12068  -0.00022   0.00032   0.00085   0.00116   2.12184
   R34        2.06905   0.00063   0.00043   0.00033   0.00077   2.06982
    A1        2.01599  -0.00227  -0.00084  -0.00018  -0.00102   2.01497
    A2        1.89836  -0.00604  -0.00569  -0.00291  -0.00860   1.88976
    A3        1.86207  -0.00144  -0.00087  -0.00282  -0.00369   1.85838
    A4        2.22861  -0.00109  -0.00131  -0.00315  -0.00454   2.22407
    A5        2.20202   0.00062   0.00143   0.00351   0.00488   2.20690
    A6        1.83906   0.00056   0.00039   0.00187   0.00227   1.84133
    A7        1.82958   0.00054   0.00046   0.00155   0.00211   1.83168
    A8        1.99596   0.00019   0.00020   0.00068   0.00087   1.99683
    A9        2.14538  -0.00024  -0.00092  -0.00037  -0.00135   2.14403
   A10        2.03701   0.00052   0.00185  -0.00234  -0.00057   2.03643
   A11        2.09821  -0.00028  -0.00094   0.00119   0.00017   2.09838
   A12        1.99752  -0.00020  -0.00195   0.00311   0.00117   1.99869
   A13        2.00926  -0.00008  -0.00208   0.00393   0.00186   2.01112
   A14        1.98429   0.00024  -0.00140   0.00794   0.00656   1.99085
   A15        1.88410  -0.00235  -0.00459  -0.00354  -0.00845   1.87566
   A16        1.86203   0.00143   0.00328   0.00922   0.01289   1.87491
   A17        1.95273   0.00012  -0.00039   0.00108   0.00069   1.95342
   A18        1.93031   0.00088  -0.00007   0.01413   0.01399   1.94431
   A19        1.91098   0.00020   0.00079  -0.00699  -0.00601   1.90496
   A20        1.92308  -0.00028   0.00088  -0.01297  -0.01233   1.91075
   A21        1.96990   0.00115   0.00384  -0.00591  -0.00206   1.96784
   A22        1.94071  -0.00038  -0.00133  -0.00035  -0.00168   1.93903
   A23        1.80530  -0.00034  -0.00109   0.00119   0.00010   1.80540
   A24        1.90544  -0.00053  -0.00062   0.00138   0.00076   1.90620
   A25        1.88928   0.00000  -0.00055   0.00448   0.00393   1.89321
   A26        1.95160   0.00013  -0.00023  -0.00075  -0.00098   1.95062
   A27        2.24894   0.00013   0.00028   0.00042   0.00066   2.24961
   A28        1.84570   0.00028   0.00031  -0.00124  -0.00086   1.84483
   A29        2.18838  -0.00040  -0.00062   0.00091   0.00027   2.18865
   A30        1.92710  -0.00017  -0.00007  -0.00061  -0.00061   1.92649
   A31        2.27555   0.00057   0.00054   0.00247   0.00297   2.27852
   A32        2.08039  -0.00038  -0.00043  -0.00188  -0.00231   2.07808
   A33        1.93889  -0.00242  -0.00994  -0.00867  -0.01896   1.91993
   A34        1.92670   0.00188   0.00805   0.00646   0.01511   1.94181
   A35        1.86566  -0.00125  -0.00038  -0.02747  -0.02871   1.83695
   A36        2.84633  -0.00372  -0.00344  -0.03286  -0.03429   2.81203
   A37        1.90469   0.00148   0.00493   0.01702   0.02225   1.92694
   A38        1.89211   0.00068   0.00068   0.00161   0.00208   1.89419
   A39        0.96898  -0.00059  -0.00355  -0.00297  -0.00659   0.96239
   A40        1.93549  -0.00048  -0.00377   0.01019   0.00613   1.94162
   A41        1.48728   0.00166  -0.01361   0.03398   0.02020   1.50748
   A42        1.25302   0.00093   0.01884  -0.00103   0.01736   1.27038
   A43        1.87834  -0.00141  -0.00320   0.00036  -0.00306   1.87528
   A44        1.98112  -0.00077  -0.01711   0.02867   0.01184   1.99296
   A45        1.92996   0.00007  -0.00140   0.00240   0.00072   1.93069
   A46        1.92783   0.00038  -0.00051   0.00394   0.00343   1.93126
   A47        0.75490  -0.00060   0.00666  -0.01035  -0.00378   0.75112
   A48        1.90949   0.00108   0.00329   0.00617   0.00977   1.91926
   A49        1.91135   0.00085   0.00153  -0.00903  -0.00753   1.90382
   A50        1.17649   0.00157   0.00073   0.01009   0.01065   1.18714
   A51        2.33539   0.00016   0.01820  -0.03653  -0.01865   2.31674
   A52        1.90660  -0.00094   0.00029  -0.00385  -0.00330   1.90331
   A53        1.97907  -0.00094  -0.00016  -0.00095  -0.00091   1.97817
   A54        2.10684   0.00080   0.00121   0.00276   0.00410   2.11094
   A55        2.19391   0.00039  -0.00020  -0.00115  -0.00122   2.19269
   A56        2.04829   0.00027   0.00098  -0.00245  -0.00149   2.04681
   A57        2.24978  -0.00057  -0.00184   0.00097  -0.00089   2.24889
   A58        1.98511   0.00030   0.00086   0.00148   0.00237   1.98749
   A59        2.17042   0.00054   0.00093  -0.00095   0.00003   2.17045
   A60        2.06490   0.00013   0.00029  -0.00057  -0.00023   2.06467
   A61        2.04762  -0.00070  -0.00157   0.00166   0.00014   2.04776
   A62        0.93229  -0.00068   0.00658  -0.01519  -0.00900   0.92329
   A63        1.23919  -0.00049  -0.00726   0.00794   0.00041   1.23960
    D1       -2.52250   0.00048   0.00722  -0.02762  -0.02042  -2.54291
    D2        1.68559  -0.00009   0.00798  -0.04729  -0.03935   1.64624
    D3       -0.41874  -0.00075   0.00499  -0.03795  -0.03292  -0.45166
    D4        1.50767  -0.00050  -0.01739  -0.01311  -0.03050   1.47718
    D5       -0.64052  -0.00038  -0.01840  -0.01030  -0.02871  -0.66923
    D6       -2.73778  -0.00014  -0.01684  -0.00993  -0.02676  -2.76455
    D7       -1.73273   0.00019  -0.11908   0.26364   0.14418  -1.58854
    D8        0.38271   0.00172  -0.11425   0.28371   0.16970   0.55241
    D9        2.48936   0.00145  -0.11439   0.28293   0.16797   2.65733
   D10       -2.34697   0.00096  -0.05292   0.19284   0.14062  -2.20635
   D11        3.12226   0.00031  -0.00217   0.00611   0.00383   3.12609
   D12       -2.35883  -0.00078   0.00328  -0.00447  -0.00112  -2.35995
   D13       -1.07617   0.00080  -0.00092   0.01521   0.01424  -1.06194
   D14        1.03648  -0.00008  -0.00180   0.01457   0.01285   1.04933
   D15       -1.71047  -0.00024  -0.00420  -0.02138  -0.02558  -1.73605
   D16        0.45720  -0.00030  -0.00366  -0.02499  -0.02864   0.42856
   D17        2.58539  -0.00046  -0.00464  -0.02232  -0.02695   2.55844
   D18        1.22911   0.00044  -0.00018  -0.00469  -0.00487   1.22424
   D19       -2.88640   0.00038   0.00036  -0.00829  -0.00793  -2.89433
   D20       -0.75821   0.00023  -0.00062  -0.00562  -0.00624  -0.76445
   D21       -0.13318  -0.00022  -0.00371   0.01602   0.01228  -0.12090
   D22        3.02758  -0.00028  -0.00232   0.01019   0.00782   3.03540
   D23       -3.10599  -0.00084  -0.00720   0.00178  -0.00541  -3.11140
   D24        0.05477  -0.00089  -0.00582  -0.00405  -0.00987   0.04490
   D25       -3.06660   0.00219   0.01352  -0.00657   0.00690  -3.05971
   D26        0.15821  -0.00098  -0.00794  -0.01465  -0.02263   0.13558
   D27       -0.09042   0.00258   0.01663   0.00654   0.02317  -0.06725
   D28        3.13439  -0.00059  -0.00483  -0.00153  -0.00636   3.12803
   D29       -0.04571   0.00230   0.01545   0.00308   0.01853  -0.02718
   D30        3.11479   0.00144   0.00990   0.00492   0.01482   3.12961
   D31        0.08420  -0.00304  -0.01984  -0.00596  -0.02580   0.05840
   D32        3.13768   0.00034   0.00289   0.00281   0.00565  -3.13985
   D33       -3.10030   0.00000   0.00163  -0.00129   0.00035  -3.09995
   D34        0.01867   0.00008   0.00002   0.00558   0.00561   0.02428
   D35       -0.03767   0.00009   0.00036  -0.00361  -0.00326  -0.04094
   D36        3.07927  -0.00089  -0.00947   0.00358  -0.00587   3.07341
   D37        3.11355   0.00049   0.00183   0.00019   0.00202   3.11557
   D38       -0.02772   0.00016   0.00148  -0.00290  -0.00141  -0.02913
   D39        0.04916   0.00049   0.00186   0.02296   0.02482   0.07398
   D40       -3.09210   0.00016   0.00151   0.01987   0.02138  -3.07072
   D41        0.04535  -0.00023  -0.00121   0.00260   0.00139   0.04674
   D42       -3.07182   0.00073   0.00847  -0.00450   0.00397  -3.06785
   D43        3.10712  -0.00019  -0.00112  -0.02110  -0.02222   3.08490
   D44       -0.01005   0.00077   0.00856  -0.02820  -0.01964  -0.02969
   D45        0.12400   0.00060   0.00637  -0.00121   0.00517   0.12918
   D46       -3.04049  -0.00029  -0.00268   0.00544   0.00275  -3.03774
   D47        2.47118   0.00067  -0.00010   0.01891   0.01882   2.49000
   D48       -0.69331  -0.00022  -0.00915   0.02556   0.01640  -0.67691
   D49        1.66823   0.00053  -0.01635   0.01005  -0.00550   1.66273
   D50       -0.46008  -0.00124  -0.02315  -0.00383  -0.02689  -0.48696
   D51       -2.56993  -0.00196  -0.02194  -0.02731  -0.04933  -2.61927
   D52       -1.67825  -0.00187   0.00284  -0.03369  -0.03110  -1.70935
   D53       -2.58387   0.00137  -0.01512   0.02681   0.01277  -2.57110
   D54        1.57101  -0.00040  -0.02192   0.01293  -0.00862   1.56239
   D55       -0.53885  -0.00112  -0.02071  -0.01055  -0.03107  -0.56992
   D56        0.35283  -0.00102   0.00408  -0.01693  -0.01283   0.34000
   D57       -0.46148   0.00173  -0.01354   0.01515   0.00238  -0.45910
   D58       -2.58979  -0.00005  -0.02034   0.00127  -0.01901  -2.60880
   D59        1.58354  -0.00076  -0.01913  -0.02221  -0.04145   1.54208
   D60        2.47522  -0.00067   0.00566  -0.02859  -0.02322   2.45200
   D61       -2.92821  -0.00101  -0.02026   0.05424   0.03413  -2.89408
   D62        1.50745  -0.00131   0.00076   0.01305   0.01375   1.52120
   D63        1.25723  -0.00088  -0.01853   0.04759   0.02947   1.28670
   D64       -0.83197  -0.00090  -0.02190   0.05403   0.03218  -0.79980
   D65        1.31024   0.00050  -0.01662   0.04566   0.02906   1.33930
   D66       -0.53728   0.00020   0.00440   0.00447   0.00868  -0.52860
   D67       -0.78751   0.00063  -0.01490   0.03902   0.02440  -0.76310
   D68       -2.87671   0.00060  -0.01826   0.04546   0.02711  -2.84960
   D69       -0.80499  -0.00014  -0.01815   0.05372   0.03568  -0.76931
   D70       -2.65252  -0.00044   0.00287   0.01253   0.01530  -2.63722
   D71       -2.90274  -0.00001  -0.01643   0.04708   0.03102  -2.87172
   D72        1.29124  -0.00004  -0.01979   0.05352   0.03373   1.32498
   D73       -0.00756  -0.00083  -0.00578   0.00078  -0.00500  -0.01256
   D74        3.11753  -0.00007  -0.00094  -0.00077  -0.00171   3.11582
   D75       -3.13085  -0.00089  -0.00447  -0.00479  -0.00927  -3.14012
   D76       -0.00576  -0.00013   0.00037  -0.00634  -0.00598  -0.01173
   D77       -0.01070   0.00057   0.00452  -0.00101   0.00352  -0.00719
   D78        3.13052   0.00094   0.00492   0.00252   0.00744   3.13796
   D79       -3.13199  -0.00036  -0.00143   0.00095  -0.00049  -3.13248
   D80        0.00923   0.00002  -0.00104   0.00447   0.00344   0.01266
   D81       -2.76798   0.00059   0.00580  -0.00115   0.00343  -2.76455
   D82       -0.63233  -0.00024   0.00197   0.00344   0.00469  -0.62764
   D83        1.45083   0.00125   0.00358   0.02244   0.02569   1.47652
   D84        0.25643  -0.00063  -0.01209   0.01095  -0.00082   0.25561
   D85        0.22810   0.00059  -0.08364   0.11697   0.03250   0.26061
   D86       -0.48258   0.00037  -0.00810   0.02592   0.01792  -0.46466
   D87       -2.52739  -0.00046  -0.02825   0.03028   0.00273  -2.52466
   D88        1.76878   0.00094  -0.02452   0.03252   0.00767   1.77646
   D89       -0.63692   0.00025  -0.03083   0.03669   0.00569  -0.63124
   D90        0.95326  -0.00133  -0.01586   0.00270  -0.01320   0.94007
   D91       -2.44407  -0.00062  -0.03510   0.03971   0.00480  -2.43927
   D92        2.17273  -0.00069  -0.03031   0.02397  -0.00610   2.16663
   D93       -1.64804   0.00008   0.00867  -0.02694  -0.01802  -1.66605
   D94        0.41783  -0.00094   0.00592  -0.02124  -0.01528   0.40255
   D95        0.23300  -0.00039  -0.00977   0.00688  -0.00230   0.23070
   D96        2.50994   0.00018   0.01000  -0.03086  -0.02059   2.48935
         Item               Value     Threshold  Converged?
 Maximum Force            0.010929     0.000450     NO 
 RMS     Force            0.001508     0.000300     NO 
 Maximum Displacement     0.313994     0.001800     NO 
 RMS     Displacement     0.059920     0.001200     NO 
 Predicted change in Energy=-1.168867D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.404710    1.394039    0.138959
      2          8           0        2.290111   -0.932996    2.271659
      3          8           0        4.125499   -1.470806   -1.198261
      4          8           0       -3.891656   -0.576774    1.546961
      5          7           0        0.029187    1.445389   -0.045335
      6          7           0       -1.674145    1.635571    1.501534
      7          7           0       -0.673016   -0.713015   -1.116481
      8          7           0       -2.738474   -1.583157   -0.138911
      9          7           0       -1.675530   -2.681479   -2.002766
     10          6           0        2.822148    0.026288    0.113388
     11          6           0        1.287912    1.708802   -0.687640
     12          6           0       -0.796167    0.325343   -0.215526
     13          6           0       -1.856105    0.470823    0.752129
     14          6           0        3.328675   -0.327819    1.520515
     15          6           0        3.940387   -0.093481   -0.930922
     16          6           0       -0.531178    2.168243    1.041493
     17          6           0       -2.901820   -0.526520    0.803857
     18          6           0       -1.674665   -1.627371   -1.058997
     19          1           0        1.977071   -0.666255   -0.160162
     20          1           0        1.332409    1.145101   -1.660540
     21          1           0        1.383310    2.823542   -0.844682
     22          1           0        3.722853    0.585895    2.035194
     23          1           0        4.126438   -1.119753    1.425601
     24          1           0        4.887726    0.363547   -0.533212
     25          1           0        3.632792    0.452890   -1.862378
     26          1           0       -0.069391    3.094622    1.399627
     27          1           0       -3.468792   -2.261426   -0.182546
     28          1           0        1.817247   -0.240612    2.745616
     29          1           0        4.820033   -1.529146   -1.865341
     30          1           0       -0.858097   -2.727695   -2.572347
     31          1           0       -1.977374   -3.563491   -1.653489
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.158580   0.000000
     3  O    3.599528   3.962100   0.000000
     4  O    6.746169   6.234286   8.521168   0.000000
     5  N    2.383214   4.017082   5.158798   4.690156   0.000000
     6  N    4.307205   4.786017   7.111564   3.132713   2.308748
     7  N    3.935505   4.506440   4.858670   4.179968   2.509811
     8  N    5.949223   5.614287   6.946147   2.277016   4.103754
     9  N    6.151845   6.087218   5.980376   4.684182   4.875310
    10  C    1.430263   2.421037   2.379167   6.891587   3.136825
    11  C    1.424634   4.091570   4.292149   6.086479   1.437473
    12  C    3.393138   4.158679   5.330545   3.674538   1.401670
    13  C    4.402597   4.633658   6.584340   2.423362   2.267169
    14  C    2.393157   1.417417   3.055011   7.224670   4.059898
    15  C    2.390746   3.699287   1.415189   8.228875   4.295332
    16  C    3.167554   4.369286   6.320111   4.368459   1.420465
    17  C    5.682420   5.410713   7.367724   1.238751   3.633229
    18  C    5.215871   5.224449   5.803947   3.579081   3.656839
    19  H    2.125361   2.466353   2.518073   6.112629   2.875148
    20  H    2.109502   4.549491   3.854610   6.367399   2.097010
    21  H    2.013526   4.964417   5.107449   6.716202   2.090911
    22  H    2.446692   2.101355   3.853229   7.718220   4.325564
    23  H    3.307407   2.030465   2.647243   8.037374   5.052828
    24  H    2.771118   4.036821   2.094787   9.071321   5.001380
    25  H    2.529683   4.562207   2.093900   8.324729   4.156040
    26  H    3.256139   4.748620   6.722295   5.301940   2.194903
    27  H    6.925592   6.399438   7.702598   2.451135   5.098546
    28  H    3.132388   0.963136   4.732396   5.843060   3.718759
    29  H    4.289058   4.885762   0.964768   9.404486   5.925579
    30  H    5.914878   6.049509   5.320161   5.549562   4.958598
    31  H    6.855117   6.366924   6.467736   4.777848   5.630393
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.656791   0.000000
     8  N    3.766175   2.445181   0.000000
     9  N    5.560310   2.380208   2.410418   0.000000
    10  C    4.973268   3.778269   5.794349   5.660320   0.000000
    11  C    3.683969   3.145527   5.229711   5.457666   2.413790
    12  C    2.331489   1.380243   2.724114   3.606728   3.645520
    13  C    1.396910   2.508560   2.406525   4.190354   4.742537
    14  C    5.374335   4.807874   6.414036   6.557080   1.536869
    15  C    6.358415   4.658513   6.888657   6.275756   1.534727
    16  C    1.342294   3.602584   4.509824   5.839252   4.085847
    17  C    2.582359   2.947889   1.425475   3.744966   5.791904
    18  C    4.147663   1.357443   1.407196   1.414866   4.932585
    19  H    4.625043   2.817746   4.803907   4.560462   1.126321
    20  H    4.390745   2.787530   5.131358   4.879296   2.572525
    21  H    4.032870   4.099949   6.075048   6.403352   3.288279
    22  H    5.523967   5.562723   7.154039   7.491556   2.194942
    23  H    6.422176   5.446317   7.056164   6.917769   2.176347
    24  H    6.986873   5.693947   7.880612   7.382961   2.190536
    25  H    6.393608   4.522795   6.907159   6.166220   2.177794
    26  H    2.171279   4.603614   5.601136   6.893425   4.407957
    27  H    4.609064   3.329591   0.997656   2.589486   6.700533
    28  H    4.154230   4.619563   5.556754   6.380005   2.830139
    29  H    7.970298   5.603611   7.753355   6.598417   3.213454
    30  H    6.024993   2.492537   3.281370   0.997374   5.323702
    31  H    6.089036   3.180399   2.606710   0.995514   6.248501
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.545631   0.000000
    13  C    3.672924   1.442564   0.000000
    14  C    3.631596   4.522696   5.301904   0.000000
    15  C    3.216059   4.808550   6.062213   2.537449   0.000000
    16  C    2.551484   2.246463   2.172648   4.621499   5.385231
    17  C    4.977457   2.489696   1.445990   6.274723   7.071972
    18  C    4.477143   2.301367   2.777681   5.777207   5.822201
    19  H    2.528650   2.945705   4.101032   2.183128   2.185578
    20  H    1.125288   2.700167   4.054904   4.034065   2.977915
    21  H    1.129782   3.374456   4.310325   4.394277   3.880090
    22  H    3.821477   5.055212   5.725756   1.120332   3.050691
    23  H    4.530314   5.386431   6.226903   1.128093   2.577023
    24  H    3.846066   5.692892   6.866067   2.669536   1.124499
    25  H    2.907884   4.726951   6.079800   3.485106   1.122830
    26  H    2.849465   3.287222   3.239742   4.824372   5.627947
    27  H    6.216435   3.719595   3.307500   7.269443   7.756029
    28  H    3.983423   3.989812   4.239534   1.947535   4.248094
    29  H    4.934286   6.140254   7.444586   3.889904   1.925630
    30  H    5.276361   3.857393   4.720029   6.327715   5.714789
    31  H    6.276307   4.311150   4.698658   6.978397   6.898041
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.596966   0.000000
    18  C    4.486235   2.487571   0.000000
    19  H    3.971104   4.975182   3.881600   0.000000
    20  H    3.438133   5.176511   4.134120   2.438798   0.000000
    21  H    2.766285   5.683567   5.404420   3.605523   1.866917
    22  H    4.646294   6.829345   6.603466   3.071681   4.436822
    23  H    5.714179   7.080600   6.331168   2.709259   4.739243
    24  H    5.924621   7.953427   6.877876   3.109915   3.810771
    25  H    5.358502   7.125251   5.756909   2.625155   2.410737
    26  H    1.095302   4.635760   5.560481   4.556879   3.889768
    27  H    5.454339   2.074692   2.095015   5.674724   6.069632
    28  H    3.771169   5.110945   5.347113   2.941133   4.644296
    29  H    7.124313   8.231458   6.545299   3.425588   4.399667
    30  H    6.094007   4.518930   2.041501   4.255156   4.541834
    31  H    6.496705   4.014517   2.047832   5.124610   5.755480
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.332922   0.000000
    23  H    5.313050   1.855725   0.000000
    24  H    4.292961   2.828971   2.572292   0.000000
    25  H    3.422844   3.900881   3.678003   1.830171   0.000000
    26  H    2.687145   4.591163   5.946983   5.980606   5.596926
    27  H    7.059619   8.046451   7.847106   8.766119   7.786003
    28  H    4.739998   2.195256   2.801373   4.532501   5.001076
    29  H    5.639034   4.570709   3.388064   2.315478   2.310416
    30  H    6.230968   7.293451   6.588980   6.835813   5.548717
    31  H    7.262406   7.957159   7.260108   7.987881   6.902819
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.538077   0.000000
    28  H    4.061389   6.371815   0.000000
    29  H    7.479687   8.489562   5.651369   0.000000
    30  H    7.092109   3.569913   6.451649   5.846157   0.000000
    31  H    7.569173   2.466450   6.692742   7.098463   1.672015
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.268776   -1.144350   -0.661906
      2          8           0       -1.835993   -0.540538    2.408068
      3          8           0       -3.777900    2.032436    0.104369
      4          8           0        4.243898   -0.686274    1.036932
      5          7           0        0.080076   -1.187316   -1.062855
      6          7           0        1.830643   -2.335734   -0.089733
      7          7           0        0.927715    1.150600   -0.724020
      8          7           0        3.109689    1.175411    0.379283
      9          7           0        2.065228    3.212243   -0.376053
     10          6           0       -2.557952   -0.009419    0.159045
     11          6           0       -1.227073   -0.960180   -1.616117
     12          6           0        0.996886   -0.223979   -0.620001
     13          6           0        2.083938   -0.963446   -0.026286
     14          6           0       -2.961200   -0.534160    1.546129
     15          6           0       -3.709056    0.757474   -0.505952
     16          6           0        0.622326   -2.438536   -0.665193
     17          6           0        3.219143   -0.240509    0.502447
     18          6           0        2.011655    1.805423   -0.235214
     19          1           0       -1.666246    0.670286    0.266110
     20          1           0       -1.265619    0.071485   -2.063841
     21          1           0       -1.433156   -1.759518   -2.387477
     22          1           0       -3.413473   -1.555606    1.461027
     23          1           0       -3.685491    0.196338    2.009126
     24          1           0       -4.674597    0.198482   -0.365395
     25          1           0       -3.498686    0.855152   -1.604566
     26          1           0        0.094122   -3.374319   -0.877315
     27          1           0        3.896979    1.712840    0.673669
     28          1           0       -1.407357   -1.400251    2.338816
     29          1           0       -4.495226    2.506774   -0.332923
     30          1           0        1.229233    3.624823   -0.730515
     31          1           0        2.464209    3.700896    0.394064
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6115347      0.2697017      0.2292801
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       799.0088589899 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.141698623747     A.U. after   14 cycles
             Convg  =    0.4576D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.001165185    0.000903411    0.000437791
      2        8           0.005566222   -0.000402193   -0.000945074
      3        8          -0.000306690   -0.000131228    0.000154220
      4        8           0.000105916    0.000345449    0.000299299
      5        7           0.001632093   -0.001155698    0.000267262
      6        7           0.001740611   -0.001552400    0.003679635
      7        7          -0.000807507   -0.001165731   -0.001078673
      8        7          -0.000975078    0.001241708    0.000467002
      9        7          -0.001151733    0.001981445    0.000189974
     10        6          -0.000288931   -0.003675691    0.000008645
     11        6           0.001569311   -0.001605473    0.002581176
     12        6          -0.001426811    0.000769189    0.001457431
     13        6           0.000674852    0.000479363   -0.003075841
     14        6          -0.004524846   -0.001422005   -0.000377751
     15        6           0.000900757    0.003161169    0.002551301
     16        6          -0.002554990    0.003767666   -0.002860502
     17        6          -0.001247669   -0.002196239   -0.001458407
     18        6           0.002060830   -0.001280351    0.001136982
     19        1           0.000262659    0.001279439    0.000535672
     20        1          -0.000014875   -0.000362085   -0.000512485
     21        1           0.000050748    0.000400954    0.000227882
     22        1           0.001205762   -0.000956808   -0.000708512
     23        1          -0.002327002    0.002081164    0.000720988
     24        1          -0.000722767   -0.001045957   -0.001120256
     25        1           0.000624345   -0.000516871   -0.000789086
     26        1           0.000494342   -0.000074045    0.000430757
     27        1           0.000670045   -0.000171086   -0.000062471
     28        1          -0.000374531    0.001830085   -0.002287706
     29        1          -0.000031335    0.000100963    0.000237662
     30        1           0.000560681   -0.000257648   -0.000115019
     31        1          -0.000199223   -0.000370495    0.000008106
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005566222 RMS     0.001551591

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006126857 RMS     0.000810781
 Search for a local minimum.
 Step number  25 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   24   25
 DE= -1.49D-03 DEPred=-1.17D-03 R= 1.27D+00
 SS=  1.41D+00  RLast= 3.74D-01 DXNew= 2.1213D+00 1.1209D+00
 Trust test= 1.27D+00 RLast= 3.74D-01 DXMaxT set to 1.26D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00066   0.00280   0.00600   0.00673   0.00859
     Eigenvalues ---    0.01362   0.01379   0.01441   0.01569   0.01628
     Eigenvalues ---    0.01884   0.01953   0.02003   0.02056   0.02115
     Eigenvalues ---    0.02219   0.02341   0.02384   0.03230   0.03471
     Eigenvalues ---    0.03618   0.03835   0.04069   0.04243   0.04981
     Eigenvalues ---    0.05337   0.05467   0.06376   0.06762   0.06931
     Eigenvalues ---    0.07770   0.08109   0.08665   0.09988   0.11257
     Eigenvalues ---    0.12145   0.12552   0.13850   0.14520   0.15403
     Eigenvalues ---    0.15967   0.16018   0.16285   0.16481   0.16990
     Eigenvalues ---    0.21265   0.23261   0.23819   0.24096   0.24447
     Eigenvalues ---    0.24903   0.25054   0.25178   0.25709   0.26502
     Eigenvalues ---    0.27007   0.29426   0.30628   0.30942   0.34007
     Eigenvalues ---    0.34301   0.34507   0.34935   0.35338   0.35879
     Eigenvalues ---    0.38504   0.39931   0.41037   0.42699   0.43568
     Eigenvalues ---    0.44690   0.44762   0.45292   0.45716   0.47331
     Eigenvalues ---    0.48980   0.49762   0.52004   0.52767   0.52903
     Eigenvalues ---    0.53011   0.54987   0.57549   0.60081   0.66395
     Eigenvalues ---    0.87100   0.980341000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 RFO step:  Lambda=-1.19316548D-03 EMin= 6.63135931D-04
 Quartic linear search produced a step of  0.73755.
 Iteration  1 RMS(Cart)=  0.05800256 RMS(Int)=  0.02098807
 Iteration  2 RMS(Cart)=  0.01808886 RMS(Int)=  0.00142880
 Iteration  3 RMS(Cart)=  0.00141870 RMS(Int)=  0.00023124
 Iteration  4 RMS(Cart)=  0.00000534 RMS(Int)=  0.00023122
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00023122
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.70280  -0.00026  -0.00278   0.00138  -0.00140   2.70141
    R2        2.69217  -0.00211   0.00139  -0.00032   0.00107   2.69323
    R3        2.67853  -0.00613  -0.00350  -0.00502  -0.00852   2.67001
    R4        1.82006   0.00037   0.00009   0.00094   0.00103   1.82110
    R5        2.67432  -0.00009  -0.00400   0.00136  -0.00264   2.67168
    R6        1.82315  -0.00019  -0.00035   0.00039   0.00003   1.82318
    R7        2.34090   0.00008   0.00047  -0.00133  -0.00086   2.34004
    R8        2.71643  -0.00001  -0.00021   0.00319   0.00298   2.71941
    R9        2.64877   0.00070   0.00037  -0.00007   0.00033   2.64910
   R10        2.68429   0.00089  -0.00098   0.00070  -0.00024   2.68405
   R11        2.63978   0.00147  -0.00058   0.00066   0.00005   2.63983
   R12        2.53657   0.00070   0.00089  -0.00086   0.00003   2.53660
   R13        2.60828   0.00103  -0.00066  -0.00079  -0.00147   2.60682
   R14        2.56520  -0.00083  -0.00015   0.00155   0.00141   2.56660
   R15        2.69376  -0.00136   0.00017   0.00130   0.00149   2.69525
   R16        2.65922  -0.00016   0.00006  -0.00076  -0.00068   2.65854
   R17        1.88530  -0.00037  -0.00016   0.00096   0.00080   1.88610
   R18        2.67371  -0.00106  -0.00090  -0.00488  -0.00578   2.66793
   R19        1.88476   0.00054  -0.00139   0.00071  -0.00068   1.88408
   R20        1.88125   0.00039  -0.00153   0.00065  -0.00088   1.88036
   R21        2.90426  -0.00227  -0.00348  -0.00196  -0.00524   2.89902
   R22        2.90021   0.00057  -0.00540   0.00491  -0.00031   2.89990
   R23        2.12844  -0.00111   0.00185  -0.00237  -0.00052   2.12792
   R24        2.12649   0.00062  -0.00039  -0.00138  -0.00177   2.12471
   R25        2.13498   0.00037  -0.00011  -0.00251  -0.00262   2.13235
   R26        2.72605  -0.00124   0.00172  -0.00195  -0.00028   2.72578
   R27        2.73252   0.00146   0.00013   0.00020   0.00032   2.73284
   R28        2.11712  -0.00016  -0.00856   0.00597  -0.00208   2.11504
   R29        2.13179  -0.00317  -0.00292  -0.00267  -0.00559   2.12620
   R30        5.04469  -0.00040   0.01150  -0.01929  -0.00775   5.03694
   R31        5.76497  -0.00119   0.02229   0.01157   0.03330   5.79827
   R32        2.12500  -0.00118  -0.01357   0.00615  -0.00699   2.11801
   R33        2.12184   0.00023   0.00086  -0.00056   0.00030   2.12214
   R34        2.06982   0.00029   0.00057  -0.00043   0.00013   2.06995
    A1        2.01497  -0.00118  -0.00075   0.00116   0.00040   2.01537
    A2        1.88976  -0.00352  -0.00634  -0.00975  -0.01609   1.87367
    A3        1.85838  -0.00018  -0.00272  -0.00082  -0.00354   1.85484
    A4        2.22407  -0.00003  -0.00335   0.00283  -0.00063   2.22344
    A5        2.20690   0.00004   0.00360  -0.00233   0.00118   2.20808
    A6        1.84133   0.00005   0.00168   0.00090   0.00243   1.84377
    A7        1.83168   0.00001   0.00155   0.00081   0.00217   1.83385
    A8        1.99683  -0.00009   0.00064  -0.00016   0.00047   1.99729
    A9        2.14403  -0.00004  -0.00100   0.00227   0.00124   2.14527
   A10        2.03643   0.00042  -0.00042  -0.00147  -0.00198   2.03445
   A11        2.09838  -0.00036   0.00012  -0.00013  -0.00010   2.09828
   A12        1.99869  -0.00001   0.00086   0.00355   0.00432   2.00301
   A13        2.01112   0.00012   0.00137   0.00459   0.00588   2.01700
   A14        1.99085  -0.00014   0.00484   0.00107   0.00579   1.99665
   A15        1.87566  -0.00115  -0.00623  -0.00547  -0.01189   1.86377
   A16        1.87491   0.00082   0.00950  -0.00020   0.00955   1.88446
   A17        1.95342  -0.00015   0.00051  -0.00312  -0.00275   1.95068
   A18        1.94431   0.00007   0.01032  -0.00148   0.00845   1.95275
   A19        1.90496   0.00013  -0.00444   0.00234  -0.00188   1.90308
   A20        1.91075   0.00025  -0.00909   0.00757  -0.00141   1.90933
   A21        1.96784   0.00186  -0.00152  -0.00152  -0.00304   1.96480
   A22        1.93903  -0.00052  -0.00124   0.00384   0.00260   1.94163
   A23        1.80540  -0.00060   0.00008  -0.00106  -0.00098   1.80442
   A24        1.90620  -0.00051   0.00056   0.00020   0.00076   1.90695
   A25        1.89321  -0.00045   0.00290  -0.00089   0.00201   1.89522
   A26        1.95062   0.00026  -0.00072  -0.00078  -0.00151   1.94911
   A27        2.24961  -0.00006   0.00049  -0.00060  -0.00006   2.24955
   A28        1.84483   0.00041  -0.00064  -0.00010  -0.00082   1.84402
   A29        2.18865  -0.00035   0.00020   0.00076   0.00095   2.18960
   A30        1.92649   0.00008  -0.00045   0.00030  -0.00030   1.92619
   A31        2.27852  -0.00017   0.00219  -0.00152   0.00075   2.27928
   A32        2.07808   0.00009  -0.00170   0.00130  -0.00037   2.07771
   A33        1.91993  -0.00022  -0.01399   0.02201   0.00894   1.92887
   A34        1.94181   0.00001   0.01114  -0.02429  -0.01337   1.92844
   A35        1.83695  -0.00016  -0.02118   0.00729  -0.01465   1.82230
   A36        2.81203  -0.00014  -0.02529   0.01790  -0.00825   2.80378
   A37        1.92694   0.00036   0.01641  -0.00928   0.00699   1.93393
   A38        1.89419   0.00051   0.00154   0.00451   0.00563   1.89982
   A39        0.96239   0.00020  -0.00486   0.00900   0.00402   0.96641
   A40        1.94162  -0.00051   0.00452   0.00153   0.00589   1.94751
   A41        1.50748   0.00020   0.01490   0.01482   0.03001   1.53749
   A42        1.27038   0.00014   0.01280  -0.02507  -0.01253   1.25785
   A43        1.87528  -0.00077  -0.00226   0.00047  -0.00141   1.87387
   A44        1.99296  -0.00028   0.00873   0.02694   0.03543   2.02839
   A45        1.93069   0.00013   0.00053  -0.00022  -0.00002   1.93066
   A46        1.93126  -0.00013   0.00253  -0.00401  -0.00158   1.92967
   A47        0.75112  -0.00014  -0.00279  -0.00681  -0.00944   0.74168
   A48        1.91926   0.00045   0.00720   0.00103   0.00778   1.92704
   A49        1.90382   0.00079  -0.00555   0.00478  -0.00062   1.90320
   A50        1.18714   0.00051   0.00786   0.00147   0.00974   1.19689
   A51        2.31674   0.00039  -0.01376  -0.02265  -0.03622   2.28052
   A52        1.90331  -0.00045  -0.00243  -0.00191  -0.00400   1.89931
   A53        1.97817  -0.00044  -0.00067  -0.00075  -0.00183   1.97633
   A54        2.11094   0.00020   0.00302  -0.00086   0.00185   2.11278
   A55        2.19269   0.00033  -0.00090   0.00250   0.00128   2.19396
   A56        2.04681   0.00056  -0.00110   0.00095  -0.00017   2.04664
   A57        2.24889  -0.00050  -0.00066   0.00157   0.00089   2.24977
   A58        1.98749  -0.00006   0.00175  -0.00255  -0.00082   1.98666
   A59        2.17045   0.00046   0.00003  -0.00156  -0.00152   2.16893
   A60        2.06467   0.00005  -0.00017   0.00002  -0.00018   2.06450
   A61        2.04776  -0.00054   0.00010   0.00136   0.00143   2.04919
   A62        0.92329  -0.00010  -0.00664  -0.00449  -0.01118   0.91211
   A63        1.23960  -0.00038   0.00030   0.00800   0.00803   1.24763
    D1       -2.54291   0.00001  -0.01506  -0.04236  -0.05767  -2.60059
    D2        1.64624   0.00010  -0.02902  -0.03753  -0.06631   1.57993
    D3       -0.45166  -0.00066  -0.02428  -0.04486  -0.06912  -0.52077
    D4        1.47718   0.00005  -0.02249   0.02364   0.00115   1.47832
    D5       -0.66923  -0.00024  -0.02117   0.02161   0.00043  -0.66879
    D6       -2.76455   0.00006  -0.01974   0.02123   0.00149  -2.76306
    D7       -1.58854   0.00108   0.10634   0.24929   0.35552  -1.23302
    D8        0.55241   0.00139   0.12516   0.23624   0.36142   0.91383
    D9        2.65733   0.00068   0.12388   0.22927   0.35263   3.00995
   D10       -2.20635   0.00066   0.10372   0.16993   0.27426  -1.93208
   D11        3.12609   0.00023   0.00283   0.01044   0.01370   3.13979
   D12       -2.35995  -0.00017  -0.00083   0.00314   0.00190  -2.35806
   D13       -1.06194   0.00038   0.01050   0.01186   0.02228  -1.03966
   D14        1.04933  -0.00019   0.00948   0.00665   0.01619   1.06553
   D15       -1.73605  -0.00028  -0.01886  -0.01420  -0.03306  -1.76911
   D16        0.42856  -0.00003  -0.02113  -0.01016  -0.03128   0.39728
   D17        2.55844  -0.00030  -0.01988  -0.01154  -0.03141   2.52703
   D18        1.22424   0.00018  -0.00359  -0.00249  -0.00609   1.21815
   D19       -2.89433   0.00043  -0.00585   0.00156  -0.00430  -2.89864
   D20       -0.76445   0.00016  -0.00461   0.00018  -0.00444  -0.76889
   D21       -0.12090  -0.00016   0.00906   0.00678   0.01579  -0.10511
   D22        3.03540  -0.00016   0.00577   0.00255   0.00825   3.04365
   D23       -3.11140  -0.00055  -0.00399  -0.00266  -0.00666  -3.11806
   D24        0.04490  -0.00054  -0.00728  -0.00688  -0.01420   0.03070
   D25       -3.05971   0.00115   0.00509   0.00632   0.01131  -3.04839
   D26        0.13558  -0.00065  -0.01669  -0.01076  -0.02754   0.10804
   D27       -0.06725   0.00153   0.01709   0.01621   0.03329  -0.03396
   D28        3.12803  -0.00028  -0.00469  -0.00087  -0.00556   3.12247
   D29       -0.02718   0.00136   0.01367   0.01304   0.02674  -0.00044
   D30        3.12961   0.00085   0.01093   0.00640   0.01734  -3.13623
   D31        0.05840  -0.00180  -0.01903  -0.01813  -0.03715   0.02125
   D32       -3.13985   0.00010   0.00417  -0.00023   0.00385  -3.13600
   D33       -3.09995  -0.00001   0.00026  -0.00700  -0.00676  -3.10671
   D34        0.02428  -0.00001   0.00414  -0.00202   0.00214   0.02641
   D35       -0.04094   0.00012  -0.00241   0.00380   0.00138  -0.03956
   D36        3.07341  -0.00065  -0.00433  -0.00425  -0.00858   3.06482
   D37        3.11557   0.00028   0.00149   0.00686   0.00836   3.12393
   D38       -0.02913   0.00014  -0.00104  -0.00242  -0.00346  -0.03259
   D39        0.07398   0.00013   0.01831  -0.00077   0.01752   0.09150
   D40       -3.07072   0.00000   0.01577  -0.01005   0.00571  -3.06502
   D41        0.04674  -0.00020   0.00102  -0.00159  -0.00057   0.04617
   D42       -3.06785   0.00056   0.00293   0.00641   0.00934  -3.05851
   D43        3.08490   0.00000  -0.01639   0.00624  -0.01016   3.07474
   D44       -0.02969   0.00076  -0.01449   0.01424  -0.00025  -0.02994
   D45        0.12918   0.00058   0.00382   0.02080   0.02459   0.15376
   D46       -3.03774  -0.00012   0.00203   0.01327   0.01527  -3.02247
   D47        2.49000   0.00049   0.01388   0.03165   0.04557   2.53558
   D48       -0.67691  -0.00022   0.01210   0.02412   0.03625  -0.64066
   D49        1.66273  -0.00054  -0.00406   0.00520   0.00141   1.66415
   D50       -0.48696  -0.00065  -0.01983   0.02718   0.00745  -0.47951
   D51       -2.61927  -0.00057  -0.03638   0.02819  -0.00812  -2.62738
   D52       -1.70935  -0.00075  -0.02294  -0.00725  -0.03027  -1.73962
   D53       -2.57110  -0.00020   0.00942   0.00082   0.01043  -2.56068
   D54        1.56239  -0.00031  -0.00636   0.02280   0.01646   1.57885
   D55       -0.56992  -0.00023  -0.02291   0.02382   0.00089  -0.56902
   D56        0.34000  -0.00040  -0.00947  -0.01163  -0.02126   0.31874
   D57       -0.45910   0.00025   0.00176   0.01090   0.01282  -0.44628
   D58       -2.60880   0.00014  -0.01402   0.03288   0.01886  -2.58994
   D59        1.54208   0.00022  -0.03057   0.03389   0.00329   1.54537
   D60        2.45200   0.00005  -0.01713  -0.00155  -0.01886   2.43314
   D61       -2.89408  -0.00055   0.02517   0.02456   0.04964  -2.84444
   D62        1.52120  -0.00093   0.01014  -0.01443  -0.00433   1.51687
   D63        1.28670  -0.00050   0.02174   0.02394   0.04601   1.33271
   D64       -0.79980  -0.00071   0.02373   0.02272   0.04658  -0.75322
   D65        1.33930   0.00030   0.02143   0.03212   0.05347   1.39278
   D66       -0.52860  -0.00008   0.00640  -0.00686  -0.00049  -0.52909
   D67       -0.76310   0.00035   0.01800   0.03151   0.04984  -0.71326
   D68       -2.84960   0.00014   0.02000   0.03028   0.05041  -2.79918
   D69       -0.76931  -0.00008   0.02632   0.02510   0.05131  -0.71800
   D70       -2.63722  -0.00046   0.01129  -0.01388  -0.00265  -2.63987
   D71       -2.87172  -0.00003   0.02288   0.02448   0.04768  -2.82404
   D72        1.32498  -0.00024   0.02488   0.02326   0.04825   1.37323
   D73       -0.01256  -0.00049  -0.00369  -0.00360  -0.00728  -0.01984
   D74        3.11582  -0.00004  -0.00126   0.00215   0.00090   3.11672
   D75       -3.14012  -0.00049  -0.00684  -0.00762  -0.01447   3.12860
   D76       -0.01173  -0.00004  -0.00441  -0.00187  -0.00629  -0.01803
   D77       -0.00719   0.00039   0.00259   0.00037   0.00297  -0.00422
   D78        3.13796   0.00054   0.00549   0.01097   0.01647  -3.12876
   D79       -3.13248  -0.00017  -0.00036  -0.00674  -0.00711  -3.13959
   D80        0.01266  -0.00002   0.00253   0.00385   0.00639   0.01905
   D81       -2.76455  -0.00030   0.00253  -0.00767  -0.00652  -2.77107
   D82       -0.62764  -0.00033   0.00346  -0.00279   0.00048  -0.62716
   D83        1.47652   0.00022   0.01895  -0.00232   0.01637   1.49290
   D84        0.25561  -0.00013  -0.00061   0.01893   0.01814   0.27375
   D85        0.26061   0.00062   0.02397   0.10450   0.12798   0.38859
   D86       -0.46466   0.00015   0.01322   0.01817   0.03136  -0.43330
   D87       -2.52466  -0.00007   0.00201   0.04638   0.04827  -2.47639
   D88        1.77646   0.00058   0.00566   0.04505   0.05060   1.82705
   D89       -0.63124   0.00023   0.00419   0.04793   0.05276  -0.57847
   D90        0.94007  -0.00071  -0.00973   0.01675   0.00721   0.94727
   D91       -2.43927  -0.00018   0.00354   0.05590   0.05952  -2.37975
   D92        2.16663   0.00011  -0.00450   0.05031   0.04588   2.21251
   D93       -1.66605   0.00018  -0.01329  -0.01470  -0.02827  -1.69432
   D94        0.40255  -0.00041  -0.01127  -0.01361  -0.02513   0.37742
   D95        0.23070  -0.00004  -0.00170   0.01563   0.01344   0.24414
   D96        2.48935   0.00055  -0.01519  -0.00831  -0.02366   2.46569
         Item               Value     Threshold  Converged?
 Maximum Force            0.006127     0.000450     NO 
 RMS     Force            0.000811     0.000300     NO 
 Maximum Displacement     0.295898     0.001800     NO 
 RMS     Displacement     0.060261     0.001200     NO 
 Predicted change in Energy=-1.211346D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.410124    1.396044    0.174903
      2          8           0        2.424222   -0.851163    2.382998
      3          8           0        4.027897   -1.503801   -1.203766
      4          8           0       -3.903007   -0.596688    1.519635
      5          7           0        0.036153    1.425758   -0.025333
      6          7           0       -1.668574    1.601254    1.519515
      7          7           0       -0.669217   -0.716182   -1.125705
      8          7           0       -2.744494   -1.587626   -0.171984
      9          7           0       -1.676681   -2.665425   -2.042602
     10          6           0        2.839276    0.032488    0.165801
     11          6           0        1.297373    1.694022   -0.664255
     12          6           0       -0.795536    0.313601   -0.216573
     13          6           0       -1.859863    0.453255    0.746898
     14          6           0        3.409377   -0.261871    1.559282
     15          6           0        3.901233   -0.122350   -0.931081
     16          6           0       -0.534470    2.149271    1.055535
     17          6           0       -2.912181   -0.538185    0.779218
     18          6           0       -1.674302   -1.628738   -1.084230
     19          1           0        1.985372   -0.672647   -0.038189
     20          1           0        1.352009    1.123230   -1.631402
     21          1           0        1.386584    2.806423   -0.831217
     22          1           0        3.807542    0.671614    2.031248
     23          1           0        4.205873   -1.051170    1.466928
     24          1           0        4.880148    0.304084   -0.590385
     25          1           0        3.564321    0.431423   -1.848104
     26          1           0       -0.067965    3.066821    1.430121
     27          1           0       -3.481627   -2.257869   -0.231762
     28          1           0        1.775936   -0.168551    2.589034
     29          1           0        4.696493   -1.582788   -1.894818
     30          1           0       -0.851012   -2.722109   -2.598564
     31          1           0       -2.018904   -3.543825   -1.724147
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.150527   0.000000
     3  O    3.595417   3.982787   0.000000
     4  O    6.755361   6.390929   8.434394   0.000000
     5  N    2.382586   4.085009   5.089700   4.689796   0.000000
     6  N    4.299520   4.848807   7.036151   3.134268   2.307260
     7  N    3.954165   4.679592   4.763331   4.179653   2.509237
     8  N    5.965962   5.812567   6.851050   2.277209   4.102924
     9  N    6.173721   6.300387   5.881771   4.682492   4.872468
    10  C    1.429524   2.422617   2.376704   6.905585   3.136117
    11  C    1.425199   4.127167   4.239447   6.087748   1.439050
    12  C    3.406052   4.298986   5.248143   3.674155   1.401846
    13  C    4.410081   4.767778   6.503913   2.423621   2.266490
    14  C    2.379852   1.412906   3.091827   7.320153   4.091178
    15  C    2.398359   3.700790   1.413792   8.193726   4.260969
    16  C    3.164411   4.417988   6.266145   4.370666   1.420337
    17  C    5.695031   5.580973   7.282124   1.238295   3.632774
    18  C    5.236149   5.424407   5.704820   3.579437   3.657439
    19  H    2.122570   2.467104   2.494253   6.091436   2.864074
    20  H    2.111107   4.600356   3.774194   6.364145   2.098203
    21  H    2.012232   4.978534   5.068862   6.714718   2.092690
    22  H    2.433844   2.087139   3.904652   7.830894   4.361380
    23  H    3.298924   2.013322   2.714620   8.121777   5.074305
    24  H    2.806967   4.025814   2.090698   9.077851   5.004171
    25  H    2.520957   4.565860   2.091690   8.255887   4.093796
    26  H    3.241603   4.740208   6.678626   5.304419   2.195968
    27  H    6.944724   6.610208   7.609624   2.450403   5.097695
    28  H    2.945876   0.963683   4.608640   5.794593   3.521872
    29  H    4.287735   4.898796   0.964786   9.304960   5.853639
    30  H    5.940228   6.248484   5.218572   5.549022   4.961187
    31  H    6.901085   6.622720   6.402835   4.770490   5.639678
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.656011   0.000000
     8  N    3.766660   2.444540   0.000000
     9  N    5.558173   2.378073   2.408545   0.000000
    10  C    4.961278   3.812874   5.823861   5.705229   0.000000
    11  C    3.684333   3.144757   5.229554   5.454320   2.413949
    12  C    2.331148   1.379467   2.723066   3.603525   3.665663
    13  C    1.396936   2.508359   2.406681   4.188201   4.753590
    14  C    5.409104   4.904129   6.528786   6.679717   1.534097
    15  C    6.324475   4.612973   6.847550   6.230235   1.534560
    16  C    1.342309   3.603718   4.511697   5.838184   4.080999
    17  C    2.582982   2.948103   1.426264   3.743565   5.812160
    18  C    4.148779   1.358188   1.406839   1.411808   4.969369
    19  H    4.576941   2.869047   4.819411   4.625956   1.126045
    20  H    4.390981   2.779301   5.124449   4.867848   2.575192
    21  H    4.038857   4.089228   6.066965   6.386874   3.286194
    22  H    5.577988   5.650991   7.272384   7.603208   2.196797
    23  H    6.445715   5.531768   7.161105   7.037546   2.175967
    24  H    7.001435   5.667712   7.866944   7.342951   2.193340
    25  H    6.331869   4.445413   6.832795   6.090681   2.177304
    26  H    2.172057   4.604874   5.603073   6.892489   4.388363
    27  H    4.609443   3.329503   0.998081   2.589029   6.734806
    28  H    4.017552   4.480843   5.483729   6.293408   2.653897
    29  H    7.893661   5.489388   7.637832   6.466165   3.210066
    30  H    6.026479   2.495217   3.280339   0.997014   5.371009
    31  H    6.092282   3.189883   2.600462   0.995046   6.321694
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546812   0.000000
    13  C    3.674098   1.442419   0.000000
    14  C    3.637334   4.600665   5.379244   0.000000
    15  C    3.185983   4.770766   6.028031   2.542301   0.000000
    16  C    2.553543   2.248577   2.174487   4.649871   5.364919
    17  C    4.978626   2.489444   1.446158   6.375496   7.037091
    18  C    4.477495   2.301682   2.778877   5.890694   5.777477
    19  H    2.542916   2.956003   4.082873   2.179091   2.184171
    20  H    1.124349   2.696143   4.052320   4.041254   2.922407
    21  H    1.128393   3.369510   4.308975   4.384131   3.861495
    22  H    3.822565   5.135094   5.815214   1.119232   3.068313
    23  H    4.531820   5.450767   6.290857   1.125134   2.589586
    24  H    3.843652   5.687989   6.873014   2.665434   1.120802
    25  H    2.852141   4.656622   6.013010   3.480653   1.122990
    26  H    2.852216   3.289557   3.241669   4.815474   5.612541
    27  H    6.216377   3.718572   3.307279   7.394443   7.717260
    28  H    3.779166   3.836191   4.123001   1.933191   4.112205
    29  H    4.879117   6.047741   7.355946   3.915647   1.922006
    30  H    5.278193   3.859080   4.721529   6.441380   5.667722
    31  H    6.289364   4.318465   4.701915   7.142714   6.883564
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.598928   0.000000
    18  C    4.489005   2.488793   0.000000
    19  H    3.938154   4.967118   3.924478   0.000000
    20  H    3.439650   5.172495   4.126897   2.482871   0.000000
    21  H    2.771665   5.679727   5.394784   3.618199   1.864036
    22  H    4.689195   6.941604   6.711813   3.067557   4.432674
    23  H    5.734363   7.169574   6.435716   2.709110   4.740485
    24  H    5.952466   7.956484   6.851314   3.104618   3.768618
    25  H    5.308692   7.056065   5.680751   2.643453   2.328064
    26  H    1.095372   4.637813   5.563322   4.511734   3.894457
    27  H    5.455800   2.074527   2.094978   5.695479   6.062579
    28  H    3.614124   5.038899   5.246823   2.683333   4.434015
    29  H    7.070772   8.132256   6.422320   3.409634   4.310162
    30  H    6.097785   4.519664   2.041194   4.336000   4.536004
    31  H    6.507035   4.012312   2.048365   5.207720   5.757868
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.314180   0.000000
    23  H    5.301969   1.856100   0.000000
    24  H    4.304032   2.856312   2.554192   0.000000
    25  H    3.378938   3.894383   3.687697   1.824685   0.000000
    26  H    2.701327   4.595425   5.935057   6.016559   5.557480
    27  H    7.050240   8.175272   7.964881   8.752800   7.712992
    28  H    4.549745   2.268133   2.818285   4.468582   4.821461
    29  H    5.599278   4.613735   3.438700   2.301209   2.311069
    30  H    6.220532   7.392878   6.700175   6.785045   5.477511
    31  H    7.260876   8.112976   7.425909   7.980522   6.854951
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.539669   0.000000
    28  H    3.900088   6.321717   0.000000
    29  H    7.441381   8.372762   5.534858   0.000000
    30  H    7.096138   3.568951   6.350802   5.706849   0.000000
    31  H    7.579987   2.453661   6.663093   6.997953   1.674453
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.281542   -1.102833   -0.702665
      2          8           0       -2.005517   -0.711962    2.411312
      3          8           0       -3.640065    2.118727    0.135781
      4          8           0        4.236272   -0.759734    1.039539
      5          7           0        0.070591   -1.145954   -1.079923
      6          7           0        1.793656   -2.344014   -0.121201
      7          7           0        0.954651    1.169217   -0.686615
      8          7           0        3.133904    1.134228    0.420366
      9          7           0        2.125205    3.201585   -0.293529
     10          6           0       -2.571876   -0.004210    0.164671
     11          6           0       -1.229350   -0.883437   -1.638585
     12          6           0        1.003651   -0.207631   -0.617192
     13          6           0        2.076380   -0.978524   -0.037928
     14          6           0       -3.068510   -0.602866    1.486949
     15          6           0       -3.644634    0.861097   -0.510095
     16          6           0        0.597208   -2.416521   -0.725394
     17          6           0        3.223308   -0.286582    0.507183
     18          6           0        2.046961    1.796625   -0.178784
     19          1           0       -1.657912    0.622179    0.365380
     20          1           0       -1.254786    0.165864   -2.041675
     21          1           0       -1.434515   -1.644993   -2.445561
     22          1           0       -3.544276   -1.601639    1.317308
     23          1           0       -3.784203    0.120280    1.967336
     24          1           0       -4.650973    0.375648   -0.421679
     25          1           0       -3.391968    0.975640   -1.598280
     26          1           0        0.052221   -3.338334   -0.955802
     27          1           0        3.932464    1.651027    0.722669
     28          1           0       -1.423193   -1.413090    2.098256
     29          1           0       -4.317330    2.649330   -0.300778
     30          1           0        1.293448    3.640546   -0.624484
     31          1           0        2.562971    3.670814    0.466932
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6068156      0.2693955      0.2282252
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.6363885764 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.142815665430     A.U. after   14 cycles
             Convg  =    0.5211D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.001926489    0.001577972   -0.000770637
      2        8           0.001516213    0.000355709    0.000734282
      3        8           0.000014132   -0.001425141   -0.000327898
      4        8          -0.000595132    0.000684410    0.000100607
      5        7           0.002123458   -0.000056657   -0.001937943
      6        7          -0.000807606    0.000889924    0.001191113
      7        7          -0.000158065   -0.001852996   -0.001547371
      8        7          -0.002173839    0.001358854    0.000956673
      9        7          -0.000797430    0.000931210   -0.000316778
     10        6          -0.000096432   -0.002827455   -0.001221371
     11        6           0.000378984   -0.001789972    0.003676739
     12        6          -0.001071694    0.001595180    0.002328452
     13        6           0.001597606   -0.000080767   -0.001906984
     14        6          -0.002235967   -0.003530378   -0.001008659
     15        6          -0.001072113    0.003947607    0.002302465
     16        6          -0.000426300    0.000041493   -0.000004348
     17        6           0.000419090   -0.003165386   -0.000800840
     18        6           0.001486649    0.000789595    0.000982760
     19        1          -0.000198237    0.001008453   -0.000272398
     20        1           0.000061054   -0.000813229   -0.000776206
     21        1          -0.000043082    0.001294392    0.000167303
     22        1           0.001865873    0.000587875   -0.000808116
     23        1           0.000208248    0.001518460    0.000350287
     24        1           0.000895922    0.000006353    0.000291131
     25        1           0.000373243   -0.000392621   -0.001108134
     26        1           0.000200352    0.000161045    0.000006487
     27        1           0.000941266   -0.000089196    0.000066668
     28        1          -0.001004709    0.000645836   -0.000228264
     29        1           0.000046343   -0.000504549    0.000129048
     30        1           0.000547346   -0.000358410   -0.000184661
     31        1          -0.000068681   -0.000507611   -0.000063408
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003947607 RMS     0.001281469

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002603805 RMS     0.000538231
 Search for a local minimum.
 Step number  26 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   25   26
 DE= -1.12D-03 DEPred=-1.21D-03 R= 9.22D-01
 SS=  1.41D+00  RLast= 7.41D-01 DXNew= 2.1213D+00 2.2227D+00
 Trust test= 9.22D-01 RLast= 7.41D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00134   0.00287   0.00606   0.00687   0.00859
     Eigenvalues ---    0.01324   0.01373   0.01436   0.01507   0.01629
     Eigenvalues ---    0.01885   0.01901   0.01998   0.02060   0.02105
     Eigenvalues ---    0.02225   0.02347   0.02384   0.02850   0.03316
     Eigenvalues ---    0.03571   0.03815   0.03955   0.04270   0.04957
     Eigenvalues ---    0.05405   0.05515   0.06451   0.06761   0.06846
     Eigenvalues ---    0.07739   0.08022   0.08605   0.09742   0.11122
     Eigenvalues ---    0.12101   0.12555   0.13755   0.14503   0.15437
     Eigenvalues ---    0.15906   0.16018   0.16277   0.16314   0.17063
     Eigenvalues ---    0.21222   0.23300   0.23884   0.24057   0.24496
     Eigenvalues ---    0.24901   0.25069   0.25127   0.25686   0.26566
     Eigenvalues ---    0.26894   0.29543   0.30639   0.30736   0.33911
     Eigenvalues ---    0.34305   0.34453   0.34717   0.35171   0.35878
     Eigenvalues ---    0.38559   0.39971   0.41495   0.42284   0.43565
     Eigenvalues ---    0.44049   0.44734   0.45200   0.45297   0.47043
     Eigenvalues ---    0.48516   0.49788   0.52158   0.52770   0.52934
     Eigenvalues ---    0.52978   0.55656   0.57524   0.60195   0.65395
     Eigenvalues ---    0.87072   0.980161000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25
 RFO step:  Lambda=-1.25764540D-04.
 DIIS coeffs:      1.14683     -0.14683
 Iteration  1 RMS(Cart)=  0.03178469 RMS(Int)=  0.00034330
 Iteration  2 RMS(Cart)=  0.00048467 RMS(Int)=  0.00004868
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00004868
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70141   0.00068  -0.00020   0.00282   0.00262   2.70403
    R2        2.69323  -0.00260   0.00016  -0.00500  -0.00484   2.68839
    R3        2.67001  -0.00048  -0.00125  -0.00232  -0.00357   2.66644
    R4        1.82110   0.00108   0.00015   0.00255   0.00270   1.82380
    R5        2.67168   0.00193  -0.00039   0.00422   0.00383   2.67551
    R6        1.82318  -0.00002   0.00000  -0.00028  -0.00028   1.82290
    R7        2.34004   0.00050  -0.00013   0.00065   0.00052   2.34056
    R8        2.71941  -0.00163   0.00044  -0.00480  -0.00436   2.71505
    R9        2.64910  -0.00008   0.00005  -0.00052  -0.00045   2.64865
   R10        2.68405   0.00071  -0.00004   0.00060   0.00058   2.68463
   R11        2.63983   0.00111   0.00001   0.00210   0.00209   2.64191
   R12        2.53660   0.00055   0.00000   0.00147   0.00147   2.53807
   R13        2.60682   0.00156  -0.00022   0.00353   0.00331   2.61012
   R14        2.56660  -0.00080   0.00021  -0.00261  -0.00239   2.56421
   R15        2.69525  -0.00172   0.00022  -0.00485  -0.00462   2.69063
   R16        2.65854   0.00060  -0.00010   0.00208   0.00199   2.66053
   R17        1.88610  -0.00064   0.00012  -0.00125  -0.00114   1.88496
   R18        2.66793   0.00034  -0.00085   0.00054  -0.00031   2.66762
   R19        1.88408   0.00058  -0.00010   0.00176   0.00166   1.88574
   R20        1.88036   0.00045  -0.00013   0.00146   0.00133   1.88170
   R21        2.89902   0.00019  -0.00077  -0.00166  -0.00241   2.89662
   R22        2.89990  -0.00006  -0.00005  -0.00334  -0.00333   2.89657
   R23        2.12792  -0.00043  -0.00008  -0.00263  -0.00271   2.12521
   R24        2.12471   0.00108  -0.00026   0.00313   0.00287   2.12758
   R25        2.13235   0.00125  -0.00039   0.00327   0.00288   2.13524
   R26        2.72578  -0.00105  -0.00004  -0.00352  -0.00358   2.72220
   R27        2.73284   0.00125   0.00005   0.00502   0.00506   2.73790
   R28        2.11504   0.00098  -0.00031   0.00293   0.00274   2.11778
   R29        2.12620  -0.00095  -0.00082  -0.00451  -0.00533   2.12086
   R30        5.03694  -0.00018  -0.00114  -0.00594  -0.00707   5.02987
   R31        5.79827  -0.00066   0.00489  -0.02643  -0.02165   5.77662
   R32        2.11801   0.00062  -0.00103  -0.00192  -0.00286   2.11515
   R33        2.12214   0.00060   0.00004   0.00120   0.00125   2.12339
   R34        2.06995   0.00022   0.00002   0.00056   0.00058   2.07053
    A1        2.01537  -0.00161   0.00006  -0.00304  -0.00298   2.01239
    A2        1.87367  -0.00005  -0.00236  -0.00385  -0.00622   1.86746
    A3        1.85484   0.00091  -0.00052   0.00336   0.00284   1.85767
    A4        2.22344   0.00003  -0.00009   0.00032   0.00016   2.22360
    A5        2.20808   0.00036   0.00017   0.00233   0.00243   2.21051
    A6        1.84377  -0.00038   0.00036  -0.00074  -0.00044   1.84333
    A7        1.83385  -0.00064   0.00032  -0.00139  -0.00114   1.83271
    A8        1.99729  -0.00044   0.00007  -0.00108  -0.00100   1.99630
    A9        2.14527  -0.00022   0.00018  -0.00087  -0.00070   2.14457
   A10        2.03445   0.00052  -0.00029   0.00514   0.00479   2.03925
   A11        2.09828  -0.00029  -0.00001  -0.00258  -0.00266   2.09562
   A12        2.00301   0.00008   0.00064  -0.00174  -0.00112   2.00189
   A13        2.01700   0.00024   0.00086  -0.00107  -0.00023   2.01678
   A14        1.99665  -0.00031   0.00085  -0.00502  -0.00419   1.99246
   A15        1.86377  -0.00040  -0.00175  -0.00809  -0.00982   1.85395
   A16        1.88446   0.00057   0.00140   0.00558   0.00702   1.89148
   A17        1.95068  -0.00042  -0.00040  -0.00738  -0.00780   1.94288
   A18        1.95275  -0.00040   0.00124  -0.00292  -0.00178   1.95098
   A19        1.90308   0.00043  -0.00028   0.00860   0.00834   1.91142
   A20        1.90933   0.00018  -0.00021   0.00368   0.00348   1.91281
   A21        1.96480   0.00150  -0.00045   0.00639   0.00595   1.97075
   A22        1.94163  -0.00066   0.00038  -0.00200  -0.00161   1.94002
   A23        1.80442  -0.00023  -0.00014   0.00211   0.00197   1.80639
   A24        1.90695  -0.00051   0.00011  -0.00545  -0.00534   1.90162
   A25        1.89522  -0.00044   0.00029  -0.00219  -0.00191   1.89331
   A26        1.94911   0.00039  -0.00022   0.00169   0.00146   1.95057
   A27        2.24955  -0.00026  -0.00001  -0.00080  -0.00080   2.24875
   A28        1.84402   0.00057  -0.00012   0.00155   0.00142   1.84544
   A29        2.18960  -0.00031   0.00014  -0.00077  -0.00064   2.18896
   A30        1.92619   0.00024  -0.00004   0.00047   0.00038   1.92657
   A31        2.27928  -0.00041   0.00011  -0.00106  -0.00093   2.27835
   A32        2.07771   0.00017  -0.00005   0.00061   0.00056   2.07827
   A33        1.92887   0.00027   0.00131  -0.00164  -0.00013   1.92874
   A34        1.92844  -0.00011  -0.00196  -0.00031  -0.00234   1.92610
   A35        1.82230   0.00039  -0.00215   0.01086   0.00856   1.83086
   A36        2.80378   0.00075  -0.00121   0.01012   0.00878   2.81257
   A37        1.93393  -0.00014   0.00103  -0.00152  -0.00049   1.93344
   A38        1.89982   0.00038   0.00083   0.00727   0.00802   1.90784
   A39        0.96641   0.00035   0.00059   0.00409   0.00464   0.97105
   A40        1.94751  -0.00075   0.00087  -0.01400  -0.01312   1.93439
   A41        1.53749  -0.00058   0.00441  -0.01135  -0.00689   1.53059
   A42        1.25785  -0.00014  -0.00184   0.00154  -0.00036   1.25749
   A43        1.87387  -0.00069  -0.00021  -0.00972  -0.00990   1.86397
   A44        2.02839  -0.00026   0.00520  -0.00174   0.00346   2.03185
   A45        1.93066   0.00022   0.00000  -0.00411  -0.00412   1.92654
   A46        1.92967  -0.00011  -0.00023  -0.00473  -0.00495   1.92472
   A47        0.74168   0.00047  -0.00139   0.00762   0.00630   0.74798
   A48        1.92704   0.00033   0.00114   0.00819   0.00920   1.93624
   A49        1.90320   0.00045  -0.00009   0.01033   0.01027   1.91346
   A50        1.19689  -0.00017   0.00143  -0.00104   0.00048   1.19736
   A51        2.28052   0.00045  -0.00532   0.00882   0.00346   2.28398
   A52        1.89931  -0.00018  -0.00059   0.00026  -0.00038   1.89893
   A53        1.97633   0.00020  -0.00027   0.00036   0.00000   1.97633
   A54        2.11278  -0.00023   0.00027  -0.00016   0.00003   2.11281
   A55        2.19396   0.00003   0.00019  -0.00003   0.00008   2.19404
   A56        2.04664   0.00048  -0.00003   0.00454   0.00448   2.05111
   A57        2.24977  -0.00059   0.00013  -0.00435  -0.00425   2.24552
   A58        1.98666   0.00012  -0.00012   0.00003  -0.00011   1.98655
   A59        2.16893   0.00068  -0.00022   0.00228   0.00204   2.17097
   A60        2.06450  -0.00034  -0.00003   0.00004  -0.00006   2.06444
   A61        2.04919  -0.00035   0.00021  -0.00285  -0.00271   2.04648
   A62        0.91211   0.00018  -0.00164   0.00830   0.00665   0.91876
   A63        1.24763  -0.00021   0.00118  -0.00156  -0.00043   1.24720
    D1       -2.60059  -0.00027  -0.00847  -0.01133  -0.01990  -2.62048
    D2        1.57993   0.00011  -0.00974  -0.00642  -0.01612   1.56382
    D3       -0.52077  -0.00024  -0.01015  -0.01012  -0.02021  -0.54098
    D4        1.47832  -0.00015   0.00017  -0.00973  -0.00957   1.46875
    D5       -0.66879  -0.00009   0.00006  -0.00580  -0.00573  -0.67453
    D6       -2.76306  -0.00009   0.00022  -0.00803  -0.00780  -2.77086
    D7       -1.23302   0.00056   0.05220  -0.00338   0.04875  -1.18427
    D8        0.91383   0.00048   0.05307  -0.00664   0.04644   0.96027
    D9        3.00995  -0.00023   0.05178  -0.01707   0.03464   3.04460
   D10       -1.93208   0.00015   0.04027   0.01466   0.05505  -1.87704
   D11        3.13979   0.00000   0.00201   0.00384   0.00594  -3.13746
   D12       -2.35806   0.00026   0.00028   0.00870   0.00890  -2.34916
   D13       -1.03966   0.00009   0.00327   0.00536   0.00863  -1.03103
   D14        1.06553  -0.00007   0.00238  -0.00013   0.00224   1.06777
   D15       -1.76911   0.00022  -0.00485   0.02656   0.02171  -1.74741
   D16        0.39728   0.00005  -0.00459   0.02445   0.01985   0.41713
   D17        2.52703  -0.00006  -0.00461   0.02180   0.01718   2.54421
   D18        1.21815   0.00033  -0.00089   0.04512   0.04424   1.26239
   D19       -2.89864   0.00016  -0.00063   0.04301   0.04237  -2.85626
   D20       -0.76889   0.00004  -0.00065   0.04036   0.03971  -0.72918
   D21       -0.10511   0.00004   0.00232   0.00902   0.01132  -0.09379
   D22        3.04365   0.00015   0.00121   0.01287   0.01406   3.05771
   D23       -3.11806  -0.00010  -0.00098  -0.00666  -0.00763  -3.12569
   D24        0.03070   0.00001  -0.00208  -0.00281  -0.00490   0.02580
   D25       -3.04839  -0.00013   0.00166  -0.00558  -0.00393  -3.05232
   D26        0.10804  -0.00008  -0.00404  -0.01739  -0.02144   0.08660
   D27       -0.03396  -0.00002   0.00489   0.00973   0.01462  -0.01934
   D28        3.12247   0.00002  -0.00082  -0.00208  -0.00289   3.11958
   D29       -0.00044  -0.00003   0.00393   0.01005   0.01399   0.01355
   D30       -3.13623   0.00000   0.00255   0.00463   0.00717  -3.12906
   D31        0.02125   0.00003  -0.00545  -0.01222  -0.01768   0.00357
   D32       -3.13600  -0.00002   0.00057   0.00023   0.00080  -3.13520
   D33       -3.10671   0.00016  -0.00099   0.00513   0.00413  -3.10258
   D34        0.02641   0.00003   0.00031   0.00058   0.00090   0.02731
   D35       -0.03956  -0.00002   0.00020  -0.00037  -0.00017  -0.03973
   D36        3.06482  -0.00036  -0.00126  -0.01804  -0.01934   3.04549
   D37        3.12393  -0.00020   0.00123  -0.00501  -0.00382   3.12011
   D38       -0.03259   0.00024  -0.00051   0.00875   0.00824  -0.02435
   D39        0.09150  -0.00038   0.00257  -0.02249  -0.01997   0.07153
   D40       -3.06502   0.00006   0.00084  -0.00873  -0.00791  -3.07293
   D41        0.04617  -0.00012  -0.00008  -0.00467  -0.00477   0.04140
   D42       -3.05851   0.00023   0.00137   0.01279   0.01417  -3.04434
   D43        3.07474   0.00012  -0.00149   0.01388   0.01234   3.08709
   D44       -0.02994   0.00046  -0.00004   0.03135   0.03128   0.00134
   D45        0.15376   0.00033   0.00361   0.01797   0.02157   0.17533
   D46       -3.02247   0.00003   0.00224   0.00163   0.00387  -3.01860
   D47        2.53558   0.00020   0.00669   0.00656   0.01325   2.54883
   D48       -0.64066  -0.00010   0.00532  -0.00978  -0.00444  -0.64510
   D49        1.66415  -0.00083   0.00021  -0.02172  -0.02146   1.64268
   D50       -0.47951  -0.00078   0.00109  -0.01914  -0.01806  -0.49757
   D51       -2.62738  -0.00001  -0.00119  -0.00550  -0.00669  -2.63407
   D52       -1.73962  -0.00032  -0.00444  -0.00747  -0.01196  -1.75159
   D53       -2.56068  -0.00060   0.00153  -0.02154  -0.01995  -2.58063
   D54        1.57885  -0.00055   0.00242  -0.01896  -0.01655   1.56230
   D55       -0.56902   0.00023   0.00013  -0.00533  -0.00518  -0.57420
   D56        0.31874  -0.00009  -0.00312  -0.00730  -0.01046   0.30828
   D57       -0.44628  -0.00034   0.00188  -0.01298  -0.01103  -0.45732
   D58       -2.58994  -0.00028   0.00277  -0.01040  -0.00763  -2.59757
   D59        1.54537   0.00049   0.00048   0.00323   0.00374   1.54912
   D60        2.43314   0.00017  -0.00277   0.00127  -0.00154   2.43160
   D61       -2.84444  -0.00012   0.00729  -0.00002   0.00722  -2.83722
   D62        1.51687  -0.00043  -0.00064  -0.00712  -0.00772   1.50915
   D63        1.33271  -0.00015   0.00676   0.00621   0.01303   1.34574
   D64       -0.75322  -0.00040   0.00684  -0.00552   0.00125  -0.75197
   D65        1.39278   0.00023   0.00785   0.00806   0.01589   1.40867
   D66       -0.52909  -0.00007  -0.00007   0.00096   0.00095  -0.52815
   D67       -0.71326   0.00021   0.00732   0.01429   0.02170  -0.69156
   D68       -2.79918  -0.00005   0.00740   0.00256   0.00992  -2.78926
   D69       -0.71800  -0.00017   0.00753  -0.00336   0.00415  -0.71385
   D70       -2.63987  -0.00048  -0.00039  -0.01046  -0.01079  -2.65066
   D71       -2.82404  -0.00020   0.00700   0.00287   0.00996  -2.81407
   D72        1.37323  -0.00046   0.00708  -0.00886  -0.00182   1.37141
   D73       -0.01984   0.00000  -0.00107  -0.00440  -0.00548  -0.02532
   D74        3.11672  -0.00002   0.00013   0.00030   0.00044   3.11715
   D75        3.12860   0.00011  -0.00212  -0.00072  -0.00287   3.12573
   D76       -0.01803   0.00008  -0.00092   0.00398   0.00305  -0.01497
   D77       -0.00422   0.00029   0.00044   0.01353   0.01393   0.00972
   D78       -3.12876  -0.00023   0.00242  -0.00229   0.00014  -3.12862
   D79       -3.13959   0.00032  -0.00104   0.00772   0.00662  -3.13297
   D80        0.01905  -0.00019   0.00094  -0.00810  -0.00717   0.01188
   D81       -2.77107  -0.00025  -0.00096   0.00457   0.00343  -2.76763
   D82       -0.62716  -0.00008   0.00007   0.00123   0.00131  -0.62585
   D83        1.49290  -0.00021   0.00240  -0.00017   0.00221   1.49511
   D84        0.27375   0.00006   0.00266   0.00054   0.00316   0.27692
   D85        0.38859   0.00031   0.01879  -0.01590   0.00281   0.39139
   D86       -0.43330   0.00016   0.00460   0.00956   0.01416  -0.41914
   D87       -2.47639   0.00002   0.00709   0.00409   0.01116  -2.46523
   D88        1.82705   0.00058   0.00743   0.01511   0.02255   1.84960
   D89       -0.57847   0.00020   0.00775  -0.00306   0.00477  -0.57370
   D90        0.94727  -0.00035   0.00106  -0.01231  -0.01119   0.93608
   D91       -2.37975  -0.00006   0.00874   0.00160   0.01032  -2.36943
   D92        2.21251   0.00046   0.00674   0.00467   0.01145   2.22395
   D93       -1.69432   0.00055  -0.00415   0.00384  -0.00037  -1.69469
   D94        0.37742   0.00004  -0.00369  -0.00563  -0.00947   0.36796
   D95        0.24414   0.00016   0.00197   0.00279   0.00469   0.24883
   D96        2.46569   0.00067  -0.00347   0.01214   0.00859   2.47428
         Item               Value     Threshold  Converged?
 Maximum Force            0.002604     0.000450     NO 
 RMS     Force            0.000538     0.000300     NO 
 Maximum Displacement     0.155880     0.001800     NO 
 RMS     Displacement     0.031799     0.001200     NO 
 Predicted change in Energy=-2.266730D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.412826    1.394871    0.199120
      2          8           0        2.448080   -0.823053    2.404739
      3          8           0        3.956456   -1.525056   -1.218943
      4          8           0       -3.924024   -0.590542    1.477053
      5          7           0        0.038594    1.432998   -0.004398
      6          7           0       -1.694435    1.609836    1.509851
      7          7           0       -0.636075   -0.721225   -1.102040
      8          7           0       -2.729617   -1.591537   -0.184999
      9          7           0       -1.632839   -2.664362   -2.040076
     10          6           0        2.830313    0.026500    0.171318
     11          6           0        1.301435    1.708464   -0.631760
     12          6           0       -0.784232    0.315607   -0.201602
     13          6           0       -1.867277    0.457353    0.737564
     14          6           0        3.426060   -0.267626    1.552666
     15          6           0        3.869434   -0.139064   -0.943262
     16          6           0       -0.560498    2.166995    1.054173
     17          6           0       -2.916822   -0.541227    0.757906
     18          6           0       -1.639164   -1.634619   -1.074503
     19          1           0        1.961587   -0.662253   -0.017579
     20          1           0        1.354026    1.150673   -1.608325
     21          1           0        1.390893    2.824815   -0.781670
     22          1           0        3.855723    0.662578    2.006578
     23          1           0        4.210923   -1.064064    1.456439
     24          1           0        4.865811    0.258098   -0.623415
     25          1           0        3.533696    0.419714   -1.858485
     26          1           0       -0.105057    3.089653    1.430719
     27          1           0       -3.456218   -2.271657   -0.251735
     28          1           0        1.799941   -0.129758    2.579960
     29          1           0        4.614005   -1.623584   -1.917835
     30          1           0       -0.794097   -2.727341   -2.577040
     31          1           0       -1.987348   -3.542888   -1.733418
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.128128   0.000000
     3  O    3.594394   3.987365   0.000000
     4  O    6.762444   6.443475   8.381150   0.000000
     5  N    2.383244   4.086482   5.057158   4.689537   0.000000
     6  N    4.316691   4.886738   7.014730   3.132699   2.308162
     7  N    3.932770   4.671176   4.663813   4.180838   2.510114
     8  N    5.959103   5.840022   6.765873   2.278380   4.104074
     9  N    6.152949   6.308780   5.763029   4.681928   4.870938
    10  C    1.430911   2.419920   2.368196   6.907007   3.130943
    11  C    1.422636   4.116273   4.224876   6.085880   1.436743
    12  C    3.398025   4.305508   5.186246   3.673864   1.401605
    13  C    4.414538   4.800128   6.455520   2.423868   2.265996
    14  C    2.371207   1.411018   3.089380   7.357563   4.097743
    15  C    2.404100   3.700972   1.415820   8.173111   4.245960
    16  C    3.188722   4.451512   6.261084   4.369914   1.420646
    17  C    5.697883   5.619045   7.219266   1.238572   3.634991
    18  C    5.217140   5.428566   5.598557   3.580659   3.656538
    19  H    2.117152   2.475915   2.483387   6.072848   2.843968
    20  H    2.108921   4.604045   3.752837   6.356823   2.093478
    21  H    2.012719   4.957599   5.068994   6.709309   2.090459
    22  H    2.425924   2.084968   3.898702   7.897795   4.382699
    23  H    3.295506   2.016178   2.726708   8.148743   5.077174
    24  H    2.825942   4.022938   2.088353   9.077078   5.006555
    25  H    2.537916   4.571445   2.090424   8.231890   4.084130
    26  H    3.275493   4.772472   6.694186   5.303818   2.196520
    27  H    6.934867   6.634459   7.512699   2.456360   5.098957
    28  H    2.892840   0.965114   4.585748   5.847435   3.496206
    29  H    4.293921   4.900687   0.964639   9.246101   5.825661
    30  H    5.914732   6.241486   5.085044   5.549597   4.961883
    31  H    6.890406   6.647922   6.298026   4.772231   5.643881
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657313   0.000000
     8  N    3.767347   2.445675   0.000000
     9  N    5.556486   2.376811   2.407319   0.000000
    10  C    4.977144   3.767808   5.801537   5.661336   0.000000
    11  C    3.683946   3.143008   5.228670   5.451140   2.410685
    12  C    2.330787   1.381216   2.724334   3.602823   3.645214
    13  C    1.398040   2.507797   2.406803   4.185134   4.751171
    14  C    5.454004   4.873824   6.531813   6.651662   1.532824
    15  C    6.327167   4.545738   6.799420   6.152653   1.532799
    16  C    1.343087   3.605104   4.513002   5.836634   4.105940
    17  C    2.585869   2.948492   1.423821   3.739654   5.804822
    18  C    4.148303   1.356921   1.407893   1.411645   4.928247
    19  H    4.567485   2.815561   4.785289   4.584630   1.124610
    20  H    4.384856   2.778638   5.120714   4.864387   2.571053
    21  H    4.030693   4.097027   6.069496   6.391995   3.287960
    22  H    5.652282   5.635128   7.297311   7.587375   2.196415
    23  H    6.482734   5.491516   7.151479   6.995436   2.178750
    24  H    7.029569   5.608824   7.829680   7.264995   2.197383
    25  H    6.332094   4.388729   6.787840   6.019766   2.183910
    26  H    2.173072   4.606477   5.604676   6.891242   4.425538
    27  H    4.612272   3.328673   0.997480   2.584006   6.706786
    28  H    4.047466   4.454339   5.504425   6.289112   2.624432
    29  H    7.874036   5.389167   7.545365   6.334132   3.204512
    30  H    6.026971   2.495015   3.279962   0.997891   5.317280
    31  H    6.095502   3.191607   2.599296   0.995752   6.291137
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.544621   0.000000
    13  C    3.671657   1.440524   0.000000
    14  C    3.631898   4.598280   5.404573   0.000000
    15  C    3.178838   4.734278   6.007557   2.538260   0.000000
    16  C    2.553314   2.248258   2.175038   4.697714   5.378842
    17  C    4.978551   2.490534   1.448834   6.398333   7.007780
    18  C    4.474299   2.301357   2.777043   5.867469   5.709515
    19  H    2.536399   2.920547   4.060044   2.183136   2.184147
    20  H    1.125867   2.692277   4.044834   4.036924   2.903964
    21  H    1.129918   3.371020   4.304488   4.376553   3.867021
    22  H    3.818258   5.150304   5.865599   1.120680   3.056856
    23  H    4.529085   5.440971   6.306823   1.122312   2.594379
    24  H    3.848169   5.666059   6.872150   2.661691   1.119288
    25  H    2.854596   4.626078   5.992611   3.481375   1.123649
    26  H    2.853019   3.289541   3.242666   4.873907   5.644198
    27  H    6.214583   3.719672   3.309221   7.391736   7.661027
    28  H    3.733995   3.822746   4.145795   1.928369   4.086072
    29  H    4.871309   5.987227   7.306741   3.910782   1.925612
    30  H    5.277474   3.860354   4.720232   6.396437   5.578255
    31  H    6.293365   4.322260   4.703413   7.129564   6.819989
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.602014   0.000000
    18  C    4.488546   2.487094   0.000000
    19  H    3.938807   4.941143   3.876596   0.000000
    20  H    3.433250   5.167370   4.123349   2.487228   0.000000
    21  H    2.758799   5.679519   5.399402   3.615131   1.867476
    22  H    4.761655   6.991116   6.705517   3.072481   4.423149
    23  H    5.776505   7.180951   6.399588   2.719135   4.739166
    24  H    5.991912   7.944580   6.789739   3.106220   3.754912
    25  H    5.319679   7.026954   5.620800   2.651625   2.312539
    26  H    1.095678   4.641334   5.563125   4.521656   3.889004
    27  H    5.458226   2.074780   2.093907   5.656644   6.057320
    28  H    3.629707   5.073169   5.239003   2.656481   4.402281
    29  H    7.069427   8.065014   6.309791   3.401537   4.291825
    30  H    6.098754   4.517402   2.041029   4.290597   4.537822
    31  H    6.512244   4.010061   2.048632   5.180371   5.762806
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.304066   0.000000
    23  H    5.299536   1.846648   0.000000
    24  H    4.322977   2.846181   2.550056   0.000000
    25  H    3.396416   3.886051   3.694449   1.823745   0.000000
    26  H    2.683779   4.680821   5.990134   6.078379   5.584617
    27  H    7.053321   8.195987   7.947402   8.705973   7.660549
    28  H    4.494150   2.276578   2.819231   4.451023   4.796626
    29  H    5.609597   4.604622   3.444019   2.297751   2.312068
    30  H    6.230888   7.356761   6.639705   6.690595   5.399080
    31  H    7.270899   8.112644   7.398535   7.914883   6.797041
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.542521   0.000000
    28  H    3.913359   6.342983   0.000000
    29  H    7.463039   8.265857   5.511864   0.000000
    30  H    7.097487   3.563927   6.330176   5.558813   0.000000
    31  H    7.585867   2.443152   6.678192   6.877179   1.673518
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.280745   -1.122125   -0.682997
      2          8           0       -2.039957   -0.729664    2.411059
      3          8           0       -3.570384    2.139466    0.103470
      4          8           0        4.251688   -0.727216    1.020530
      5          7           0        0.072085   -1.170351   -1.059447
      6          7           0        1.820028   -2.344143   -0.113656
      7          7           0        0.923449    1.158130   -0.666983
      8          7           0        3.115903    1.153327    0.416738
      9          7           0        2.079014    3.203059   -0.303433
     10          6           0       -2.563520   -0.003206    0.162914
     11          6           0       -1.228119   -0.925560   -1.619605
     12          6           0        0.994221   -0.219682   -0.600765
     13          6           0        2.083349   -0.973415   -0.034377
     14          6           0       -3.090127   -0.584312    1.479937
     15          6           0       -3.611381    0.874363   -0.530866
     16          6           0        0.625271   -2.434223   -0.720554
     17          6           0        3.225360   -0.263530    0.505063
     18          6           0        2.011137    1.799373   -0.170015
     19          1           0       -1.637258    0.602333    0.363189
     20          1           0       -1.252553    0.116330   -2.045568
     21          1           0       -1.429950   -1.706445   -2.410931
     22          1           0       -3.595922   -1.569096    1.305881
     23          1           0       -3.795974    0.148794    1.953139
     24          1           0       -4.632680    0.425520   -0.439794
     25          1           0       -3.356606    0.976613   -1.620462
     26          1           0        0.092470   -3.363994   -0.948934
     27          1           0        3.903236    1.685613    0.719629
     28          1           0       -1.457943   -1.421888    2.074114
     29          1           0       -4.233899    2.685941   -0.334299
     30          1           0        1.236159    3.633033   -0.620456
     31          1           0        2.525611    3.684550    0.445058
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6054504      0.2716051      0.2288679
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       799.2314160591 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143050461271     A.U. after   13 cycles
             Convg  =    0.4562D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000705995    0.001110619   -0.000551682
      2        8          -0.000049536    0.000410690    0.001692856
      3        8           0.000243338   -0.001093289   -0.000588904
      4        8           0.000060419    0.000069166    0.000008394
      5        7          -0.000255390    0.000409436   -0.000605509
      6        7          -0.001176760    0.001267571   -0.001230988
      7        7           0.000102799   -0.000459619   -0.000408499
      8        7          -0.000653674    0.000213059    0.000710205
      9        7           0.000311692   -0.000578331   -0.000409693
     10        6           0.000253014    0.000102346   -0.000622498
     11        6           0.000340231   -0.000200227    0.000303019
     12        6          -0.000582916    0.000356802    0.000706029
     13        6           0.000662335   -0.000996558    0.000583310
     14        6          -0.000916713   -0.001782378   -0.000244559
     15        6          -0.001148668    0.001220932    0.000164999
     16        6           0.000319907   -0.001603233    0.001630776
     17        6           0.000494785    0.000094652   -0.000377852
     18        6          -0.000531255    0.001320865   -0.000136280
     19        1          -0.000111566   -0.000315539   -0.000155625
     20        1           0.000325119   -0.000153288   -0.000527512
     21        1           0.000178254    0.000440258    0.000168082
     22        1           0.001298131    0.000676597   -0.001097672
     23        1           0.000513144   -0.000343537   -0.000077263
     24        1           0.001253151    0.000759949    0.001004639
     25        1           0.000021560   -0.000164696   -0.000161603
     26        1          -0.000065049    0.000099841   -0.000217582
     27        1           0.000298381    0.000003532    0.000224445
     28        1          -0.000643043   -0.000334377    0.000175242
     29        1           0.000028372   -0.000190619    0.000154908
     30        1           0.000104304   -0.000203332   -0.000007207
     31        1           0.000031629   -0.000137291   -0.000105979
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001782378 RMS     0.000660200

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001578079 RMS     0.000386431
 Search for a local minimum.
 Step number  27 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   26   27
 DE= -2.35D-04 DEPred=-2.27D-04 R= 1.04D+00
 SS=  1.41D+00  RLast= 1.69D-01 DXNew= 3.5676D+00 5.0775D-01
 Trust test= 1.04D+00 RLast= 1.69D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00120   0.00296   0.00606   0.00678   0.00853
     Eigenvalues ---    0.01228   0.01374   0.01432   0.01495   0.01627
     Eigenvalues ---    0.01884   0.01939   0.01999   0.02092   0.02158
     Eigenvalues ---    0.02232   0.02348   0.02387   0.02840   0.03330
     Eigenvalues ---    0.03584   0.03828   0.03944   0.04598   0.04954
     Eigenvalues ---    0.05094   0.05462   0.06438   0.06664   0.06824
     Eigenvalues ---    0.07795   0.08133   0.08643   0.09673   0.11059
     Eigenvalues ---    0.12328   0.12594   0.14240   0.14579   0.15372
     Eigenvalues ---    0.15947   0.16017   0.16280   0.16599   0.17034
     Eigenvalues ---    0.21217   0.22642   0.23809   0.24137   0.24492
     Eigenvalues ---    0.24925   0.25065   0.25162   0.25457   0.26443
     Eigenvalues ---    0.26994   0.29233   0.30682   0.30998   0.33889
     Eigenvalues ---    0.34305   0.34520   0.34750   0.35433   0.35886
     Eigenvalues ---    0.38331   0.39957   0.41359   0.42844   0.43619
     Eigenvalues ---    0.44213   0.44925   0.45044   0.45295   0.46918
     Eigenvalues ---    0.48135   0.49805   0.51905   0.52860   0.52877
     Eigenvalues ---    0.53089   0.55045   0.57329   0.60083   0.68204
     Eigenvalues ---    0.87031   0.980301000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25
 RFO step:  Lambda=-6.36085652D-05.
 DIIS coeffs:      1.01663      0.01961     -0.03624
 Iteration  1 RMS(Cart)=  0.02510310 RMS(Int)=  0.00072772
 Iteration  2 RMS(Cart)=  0.00080923 RMS(Int)=  0.00007047
 Iteration  3 RMS(Cart)=  0.00000305 RMS(Int)=  0.00007043
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007043
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70403   0.00122  -0.00001   0.00162   0.00161   2.70564
    R2        2.68839  -0.00016  -0.00004  -0.00146  -0.00150   2.68689
    R3        2.66644   0.00158  -0.00037   0.00179   0.00142   2.66786
    R4        1.82380   0.00022   0.00008   0.00131   0.00139   1.82519
    R5        2.67551   0.00136  -0.00003   0.00370   0.00367   2.67918
    R6        1.82290  -0.00007   0.00000  -0.00021  -0.00021   1.82270
    R7        2.34056  -0.00005  -0.00002   0.00037   0.00034   2.34091
    R8        2.71505   0.00096   0.00004  -0.00065  -0.00061   2.71444
    R9        2.64865   0.00031   0.00000   0.00038   0.00039   2.64904
   R10        2.68463   0.00035   0.00000   0.00081   0.00082   2.68545
   R11        2.64191  -0.00019   0.00004   0.00038   0.00040   2.64232
   R12        2.53807  -0.00033   0.00003  -0.00017  -0.00014   2.53793
   R13        2.61012   0.00045   0.00000   0.00128   0.00128   2.61141
   R14        2.56421  -0.00001   0.00001  -0.00042  -0.00041   2.56380
   R15        2.69063  -0.00052  -0.00002  -0.00170  -0.00172   2.68891
   R16        2.66053   0.00048   0.00001   0.00094   0.00096   2.66149
   R17        1.88496  -0.00023   0.00001  -0.00081  -0.00080   1.88416
   R18        2.66762   0.00103  -0.00021   0.00124   0.00103   2.66865
   R19        1.88574   0.00010   0.00000   0.00022   0.00023   1.88597
   R20        1.88170   0.00008  -0.00001   0.00004   0.00003   1.88173
   R21        2.89662   0.00118  -0.00023   0.00331   0.00319   2.89981
   R22        2.89657   0.00008  -0.00007  -0.00134  -0.00146   2.89511
   R23        2.12521   0.00031  -0.00006   0.00020   0.00013   2.12534
   R24        2.12758   0.00055  -0.00002   0.00206   0.00205   2.12963
   R25        2.13524   0.00043  -0.00005   0.00192   0.00187   2.13711
   R26        2.72220  -0.00017  -0.00007  -0.00062  -0.00070   2.72150
   R27        2.73790  -0.00061   0.00010   0.00003   0.00012   2.73802
   R28        2.11778   0.00067  -0.00003   0.00319   0.00322   2.12100
   R29        2.12086   0.00061  -0.00029   0.00005  -0.00024   2.12062
   R30        5.02987   0.00015  -0.00040  -0.01469  -0.01509   5.01477
   R31        5.77662  -0.00031   0.00085  -0.00767  -0.00686   5.76976
   R32        2.11515   0.00114  -0.00030   0.00518   0.00489   2.12003
   R33        2.12339   0.00004   0.00003   0.00039   0.00042   2.12381
   R34        2.07053  -0.00002   0.00001   0.00018   0.00019   2.07073
    A1        2.01239   0.00094  -0.00003   0.00074   0.00070   2.01309
    A2        1.86746   0.00118  -0.00069   0.00720   0.00651   1.87397
    A3        1.85767   0.00034  -0.00008   0.00328   0.00320   1.86088
    A4        2.22360   0.00062  -0.00002   0.00123   0.00121   2.22481
    A5        2.21051  -0.00007   0.00008   0.00060   0.00068   2.21120
    A6        1.84333  -0.00055   0.00008  -0.00174  -0.00168   1.84164
    A7        1.83271  -0.00025   0.00006  -0.00132  -0.00131   1.83140
    A8        1.99630  -0.00012   0.00000  -0.00056  -0.00056   1.99573
    A9        2.14457  -0.00011   0.00003  -0.00102  -0.00098   2.14359
   A10        2.03925   0.00005   0.00001   0.00155   0.00155   2.04080
   A11        2.09562   0.00007  -0.00005  -0.00001  -0.00006   2.09556
   A12        2.00189   0.00008   0.00014  -0.00007   0.00006   2.00196
   A13        2.01678   0.00015   0.00021   0.00046   0.00067   2.01744
   A14        1.99246  -0.00020   0.00014  -0.00104  -0.00091   1.99155
   A15        1.85395   0.00030  -0.00059  -0.00071  -0.00126   1.85269
   A16        1.89148  -0.00012   0.00046   0.00306   0.00344   1.89492
   A17        1.94288  -0.00004  -0.00023  -0.00192  -0.00215   1.94073
   A18        1.95098  -0.00028   0.00028  -0.00189  -0.00162   1.94935
   A19        1.91142   0.00003   0.00007   0.00275   0.00277   1.91419
   A20        1.91281   0.00011   0.00001  -0.00131  -0.00123   1.91159
   A21        1.97075   0.00087  -0.00001   0.00312   0.00311   1.97386
   A22        1.94002  -0.00039   0.00007  -0.00020  -0.00014   1.93988
   A23        1.80639  -0.00049   0.00000  -0.00199  -0.00199   1.80440
   A24        1.90162   0.00020  -0.00006   0.00069   0.00062   1.90224
   A25        1.89331  -0.00026   0.00004  -0.00221  -0.00217   1.89114
   A26        1.95057   0.00004  -0.00003   0.00046   0.00042   1.95099
   A27        2.24875   0.00005  -0.00002  -0.00014  -0.00014   2.24861
   A28        1.84544   0.00011  -0.00001   0.00076   0.00073   1.84617
   A29        2.18896  -0.00016   0.00002  -0.00065  -0.00063   2.18833
   A30        1.92657   0.00023   0.00000   0.00064   0.00059   1.92716
   A31        2.27835  -0.00044   0.00001  -0.00116  -0.00114   2.27721
   A32        2.07827   0.00021   0.00000   0.00053   0.00052   2.07880
   A33        1.92874   0.00073   0.00032   0.01174   0.01190   1.94064
   A34        1.92610  -0.00007  -0.00052  -0.00413  -0.00473   1.92138
   A35        1.83086   0.00000  -0.00039  -0.00141  -0.00161   1.82925
   A36        2.81257   0.00106  -0.00015   0.01027   0.00967   2.82223
   A37        1.93344  -0.00064   0.00025  -0.00239  -0.00218   1.93126
   A38        1.90784   0.00013   0.00034   0.00119   0.00156   1.90940
   A39        0.97105   0.00017   0.00022   0.00586   0.00597   0.97703
   A40        1.93439  -0.00010   0.00000  -0.00479  -0.00481   1.92958
   A41        1.53059  -0.00093   0.00097  -0.00161  -0.00060   1.52999
   A42        1.25749   0.00008  -0.00046  -0.00937  -0.00972   1.24776
   A43        1.86397   0.00013  -0.00022  -0.00317  -0.00338   1.86059
   A44        2.03185   0.00016   0.00134   0.01195   0.01330   2.04515
   A45        1.92654   0.00008  -0.00007  -0.00157  -0.00154   1.92500
   A46        1.92472  -0.00011  -0.00014  -0.00163  -0.00178   1.92294
   A47        0.74798   0.00035  -0.00024   0.00304   0.00284   0.75082
   A48        1.93624  -0.00021   0.00043   0.00164   0.00190   1.93814
   A49        1.91346  -0.00006   0.00015   0.00394   0.00422   1.91768
   A50        1.19736  -0.00055   0.00036  -0.00399  -0.00355   1.19381
   A51        2.28398   0.00007  -0.00126  -0.00872  -0.01000   2.27398
   A52        1.89893   0.00015  -0.00015   0.00076   0.00055   1.89948
   A53        1.97633   0.00046  -0.00007   0.00162   0.00146   1.97779
   A54        2.11281  -0.00032   0.00007  -0.00128  -0.00128   2.11153
   A55        2.19404  -0.00014   0.00005  -0.00029  -0.00031   2.19373
   A56        2.05111  -0.00001   0.00007   0.00064   0.00071   2.05182
   A57        2.24552  -0.00020  -0.00004  -0.00123  -0.00127   2.24425
   A58        1.98655   0.00021  -0.00003   0.00060   0.00056   1.98711
   A59        2.17097  -0.00003  -0.00002   0.00103   0.00100   2.17197
   A60        2.06444  -0.00032  -0.00001  -0.00126  -0.00128   2.06316
   A61        2.04648   0.00036   0.00001   0.00056   0.00056   2.04703
   A62        0.91876   0.00052  -0.00029   0.00329   0.00303   0.92179
   A63        1.24720   0.00015   0.00028   0.00540   0.00568   1.25288
    D1       -2.62048  -0.00033  -0.00242  -0.02555  -0.02798  -2.64846
    D2        1.56382  -0.00009  -0.00267  -0.02454  -0.02719   1.53663
    D3       -0.54098  -0.00013  -0.00284  -0.02372  -0.02658  -0.56756
    D4        1.46875   0.00029  -0.00012  -0.00062  -0.00074   1.46801
    D5       -0.67453  -0.00032  -0.00008  -0.00366  -0.00374  -0.67826
    D6       -2.77086   0.00011  -0.00008  -0.00293  -0.00300  -2.77386
    D7       -1.18427   0.00051   0.01370   0.09783   0.11170  -1.07257
    D8        0.96027   0.00014   0.01387   0.09999   0.11382   1.07408
    D9        3.04460  -0.00001   0.01336   0.09138   0.10481  -3.13378
   D10       -1.87704  -0.00012   0.01086   0.05447   0.06512  -1.81192
   D11       -3.13746  -0.00002   0.00060   0.00758   0.00830  -3.12916
   D12       -2.34916   0.00041   0.00022   0.00890   0.00904  -2.34012
   D13       -1.03103  -0.00015   0.00095   0.00673   0.00766  -1.02337
   D14        1.06777   0.00002   0.00062   0.00561   0.00621   1.07397
   D15       -1.74741  -0.00017  -0.00084   0.00214   0.00130  -1.74610
   D16        0.41713   0.00009  -0.00080   0.00457   0.00377   0.42090
   D17        2.54421   0.00010  -0.00085   0.00419   0.00334   2.54755
   D18        1.26239  -0.00021   0.00052   0.00309   0.00360   1.26599
   D19       -2.85626   0.00005   0.00055   0.00552   0.00607  -2.85020
   D20       -0.72918   0.00006   0.00050   0.00513   0.00563  -0.72354
   D21       -0.09379   0.00011   0.00076   0.00241   0.00317  -0.09062
   D22        3.05771   0.00013   0.00053   0.00576   0.00629   3.06399
   D23       -3.12569   0.00013  -0.00037   0.00153   0.00115  -3.12454
   D24        0.02580   0.00016  -0.00060   0.00488   0.00427   0.03008
   D25       -3.05232  -0.00065   0.00034  -0.01703  -0.01670  -3.06902
   D26        0.08660   0.00016  -0.00135   0.00427   0.00290   0.08950
   D27       -0.01934  -0.00062   0.00145  -0.01610  -0.01466  -0.03399
   D28        3.11958   0.00019  -0.00025   0.00520   0.00495   3.12453
   D29        0.01355  -0.00067   0.00120  -0.01630  -0.01509  -0.00153
   D30       -3.12906  -0.00035   0.00075  -0.00753  -0.00678  -3.13584
   D31        0.00357   0.00080  -0.00164   0.02003   0.01840   0.02197
   D32       -3.13520  -0.00006   0.00015  -0.00244  -0.00230  -3.13750
   D33       -3.10258  -0.00004  -0.00018   0.00277   0.00259  -3.09999
   D34        0.02731  -0.00007   0.00009  -0.00118  -0.00109   0.02623
   D35       -0.03973  -0.00003   0.00005  -0.00208  -0.00203  -0.04176
   D36        3.04549   0.00034  -0.00063   0.00491   0.00427   3.04976
   D37        3.12011  -0.00012   0.00024  -0.00620  -0.00596   3.11415
   D38       -0.02435  -0.00015   0.00001  -0.00245  -0.00244  -0.02678
   D39        0.07153  -0.00019   0.00030  -0.01273  -0.01243   0.05910
   D40       -3.07293  -0.00021   0.00008  -0.00898  -0.00890  -3.08183
   D41        0.04140   0.00015  -0.00010   0.00408   0.00398   0.04538
   D42       -3.04434  -0.00020   0.00057  -0.00278  -0.00221  -3.04656
   D43        3.08709   0.00021  -0.00016   0.01089   0.01072   3.09781
   D44        0.00134  -0.00014   0.00051   0.00403   0.00453   0.00588
   D45        0.17533  -0.00009   0.00125   0.00408   0.00533   0.18066
   D46       -3.01860   0.00025   0.00062   0.01058   0.01120  -3.00740
   D47        2.54883  -0.00014   0.00187   0.00286   0.00473   2.55356
   D48       -0.64510   0.00020   0.00124   0.00936   0.01060  -0.63450
   D49        1.64268  -0.00032  -0.00031  -0.00627  -0.00679   1.63590
   D50       -0.49757  -0.00029  -0.00003  -0.00748  -0.00750  -0.50507
   D51       -2.63407   0.00017  -0.00041  -0.00070  -0.00108  -2.63515
   D52       -1.75159   0.00032  -0.00130  -0.01096  -0.01220  -1.76379
   D53       -2.58063  -0.00044   0.00005  -0.00405  -0.00428  -2.58491
   D54        1.56230  -0.00041   0.00032  -0.00526  -0.00499   1.55731
   D55       -0.57420   0.00005  -0.00005   0.00152   0.00142  -0.57278
   D56        0.30828   0.00020  -0.00094  -0.00873  -0.00970   0.29859
   D57       -0.45732  -0.00046   0.00028  -0.00507  -0.00500  -0.46232
   D58       -2.59757  -0.00044   0.00056  -0.00628  -0.00571  -2.60329
   D59        1.54912   0.00002   0.00018   0.00050   0.00070   1.54982
   D60        2.43160   0.00018  -0.00071  -0.00976  -0.01042   2.42118
   D61       -2.83722   0.00006   0.00192   0.02031   0.02219  -2.81504
   D62        1.50915   0.00000  -0.00029  -0.00032  -0.00060   1.50855
   D63        1.34574   0.00000   0.00188   0.02324   0.02506   1.37080
   D64       -0.75197  -0.00002   0.00171   0.01868   0.02040  -0.73157
   D65        1.40867  -0.00007   0.00220   0.02038   0.02254   1.43120
   D66       -0.52815  -0.00014   0.00000  -0.00024  -0.00025  -0.52839
   D67       -0.69156  -0.00013   0.00217   0.02331   0.02541  -0.66615
   D68       -2.78926  -0.00015   0.00199   0.01876   0.02075  -2.76851
   D69       -0.71385   0.00000   0.00193   0.01907   0.02095  -0.69290
   D70       -2.65066  -0.00006  -0.00028  -0.00156  -0.00183  -2.65250
   D71       -2.81407  -0.00006   0.00189   0.02200   0.02382  -2.79025
   D72        1.37141  -0.00008   0.00172   0.01744   0.01916   1.39057
   D73       -0.02532   0.00030  -0.00035   0.00690   0.00655  -0.01877
   D74        3.11715   0.00003   0.00004  -0.00072  -0.00068   3.11647
   D75        3.12573   0.00033  -0.00057   0.01010   0.00953   3.13526
   D76       -0.01497   0.00006  -0.00018   0.00248   0.00230  -0.01268
   D77        0.00972  -0.00031   0.00034  -0.00566  -0.00532   0.00440
   D78       -3.12862  -0.00028   0.00060  -0.00993  -0.00932  -3.13794
   D79       -3.13297   0.00003  -0.00015   0.00374   0.00359  -3.12937
   D80        0.01188   0.00006   0.00011  -0.00052  -0.00041   0.01147
   D81       -2.76763  -0.00029  -0.00018  -0.00975  -0.00961  -2.77725
   D82       -0.62585   0.00015   0.00004   0.00067   0.00074  -0.62510
   D83        1.49511  -0.00018   0.00063  -0.00270  -0.00200   1.49311
   D84        0.27692   0.00009   0.00071   0.00728   0.00791   0.28482
   D85        0.39139   0.00030   0.00468   0.06009   0.06497   0.45637
   D86       -0.41914  -0.00008   0.00137   0.01399   0.01529  -0.40386
   D87       -2.46523   0.00007   0.00194   0.01809   0.01993  -2.44529
   D88        1.84960  -0.00015   0.00221   0.02092   0.02309   1.87269
   D89       -0.57370  -0.00018   0.00199   0.01424   0.01624  -0.55746
   D90        0.93608   0.00005   0.00008  -0.00231  -0.00224   0.93384
   D91       -2.36943   0.00000   0.00233   0.02117   0.02340  -2.34603
   D92        2.22395   0.00027   0.00185   0.02089   0.02262   2.24657
   D93       -1.69469   0.00015  -0.00103  -0.00579  -0.00688  -1.70158
   D94        0.36796   0.00023  -0.00107  -0.00970  -0.01086   0.35709
   D95        0.24883   0.00016   0.00057   0.00683   0.00733   0.25616
   D96        2.47428   0.00013  -0.00071  -0.00329  -0.00408   2.47020
         Item               Value     Threshold  Converged?
 Maximum Force            0.001578     0.000450     NO 
 RMS     Force            0.000386     0.000300     NO 
 Maximum Displacement     0.125080     0.001800     NO 
 RMS     Displacement     0.025134     0.001200     NO 
 Predicted change in Energy=-1.246238D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.412209    1.396145    0.217667
      2          8           0        2.514270   -0.799415    2.453153
      3          8           0        3.902039   -1.535422   -1.229560
      4          8           0       -3.944626   -0.582665    1.443967
      5          7           0        0.037360    1.432277    0.003436
      6          7           0       -1.717844    1.617222    1.493132
      7          7           0       -0.628768   -0.722973   -1.099028
      8          7           0       -2.732855   -1.590375   -0.201150
      9          7           0       -1.616049   -2.666945   -2.043758
     10          6           0        2.832432    0.027747    0.188524
     11          6           0        1.303541    1.710171   -0.615323
     12          6           0       -0.784266    0.314848   -0.199925
     13          6           0       -1.877345    0.458702    0.726643
     14          6           0        3.461647   -0.254855    1.559271
     15          6           0        3.846157   -0.147278   -0.946745
     16          6           0       -0.571293    2.164831    1.058128
     17          6           0       -2.928138   -0.538808    0.737328
     18          6           0       -1.633999   -1.633927   -1.081038
     19          1           0        1.959789   -0.662172    0.022948
     20          1           0        1.361945    1.157133   -1.595504
     21          1           0        1.392131    2.828478   -0.758494
     22          1           0        3.905944    0.680881    1.991410
     23          1           0        4.245757   -1.050525    1.452593
     24          1           0        4.858748    0.229292   -0.644330
     25          1           0        3.504510    0.419889   -1.854869
     26          1           0       -0.121201    3.089968    1.435322
     27          1           0       -3.455050   -2.274382   -0.269637
     28          1           0        1.814474   -0.143442    2.566519
     29          1           0        4.548592   -1.647128   -1.936531
     30          1           0       -0.768319   -2.735785   -2.565909
     31          1           0       -1.979694   -3.543186   -1.741240
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.135011   0.000000
     3  O    3.592790   4.003746   0.000000
     4  O    6.769701   6.540854   8.344199   0.000000
     5  N    2.384766   4.137227   5.026258   4.689492   0.000000
     6  N    4.328166   4.967148   6.995377   3.130572   2.309576
     7  N    3.933431   4.743682   4.604925   4.181079   2.510827
     8  N    5.963756   5.933233   6.714348   2.278218   4.105164
     9  N    6.152202   6.385092   5.691446   4.683025   4.871179
    10  C    1.431765   2.431865   2.366119   6.919339   3.133591
    11  C    1.421840   4.144808   4.202779   6.086135   1.436421
    12  C    3.400152   4.377298   5.142480   3.673661   1.401810
    13  C    4.420196   4.883644   6.419077   2.423355   2.266489
    14  C    2.372135   1.411770   3.100222   7.414421   4.122231
    15  C    2.407118   3.709246   1.417762   8.160966   4.231403
    16  C    3.193515   4.500393   6.239879   4.367720   1.421080
    17  C    5.703805   5.712422   7.177270   1.238754   3.635650
    18  C    5.219173   5.513170   5.538906   3.580475   3.656656
    19  H    2.116428   2.496433   2.470562   6.073527   2.843033
    20  H    2.108973   4.641934   3.719656   6.358064   2.094478
    21  H    2.011225   4.973477   5.056200   6.705797   2.089335
    22  H    2.426729   2.083564   3.909816   7.970426   4.413908
    23  H    3.297444   2.015496   2.747219   8.203740   5.096565
    24  H    2.844317   4.018609   2.090933   9.084033   5.011243
    25  H    2.538031   4.585448   2.091000   8.208353   4.061941
    26  H    3.281751   4.807180   6.684481   5.301593   2.196219
    27  H    6.937936   6.724722   7.456157   2.457240   5.100080
    28  H    2.871362   0.965850   4.550358   5.883899   3.494341
    29  H    4.297233   4.911864   0.964529   9.203021   5.796329
    30  H    5.910745   6.302056   5.003894   5.550132   4.962197
    31  H    6.893701   6.731784   6.236002   4.771917   5.645143
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658127   0.000000
     8  N    3.766898   2.446580   0.000000
     9  N    5.556442   2.376187   2.408623   0.000000
    10  C    4.993340   3.768458   5.808837   5.659808   0.000000
    11  C    3.685511   3.144516   5.230454   5.451933   2.411271
    12  C    2.331135   1.381896   2.725230   3.603147   3.648811
    13  C    1.398255   2.507663   2.406536   4.184861   4.759968
    14  C    5.507829   4.900733   6.576820   6.677050   1.534511
    15  C    6.326497   4.514373   6.776565   6.114560   1.532027
    16  C    1.343013   3.605001   4.512173   5.836032   4.112017
    17  C    2.585444   2.948426   1.422909   3.739650   5.814321
    18  C    4.147693   1.356706   1.408398   1.412189   4.931729
    19  H    4.569690   2.821907   4.788809   4.590970   1.124682
    20  H    4.385939   2.782845   5.124492   4.867540   2.573053
    21  H    4.026029   4.100341   6.070619   6.395367   3.288678
    22  H    5.722937   5.664382   7.351162   7.614652   2.197592
    23  H    6.533227   5.511720   7.192172   7.014132   2.181291
    24  H    7.053131   5.588058   7.819210   7.229770   2.200050
    25  H    6.317888   4.354471   6.758748   5.982002   2.186531
    26  H    2.172922   4.606416   5.603962   6.890618   4.433470
    27  H    4.611922   3.329058   0.997056   2.585254   6.711344
    28  H    4.090155   4.443143   5.516504   6.276242   2.592375
    29  H    7.854094   5.325461   7.485602   6.249345   3.204101
    30  H    6.027113   2.494520   3.280770   0.998011   5.309371
    31  H    6.095863   3.192341   2.598577   0.995768   6.295403
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.545274   0.000000
    13  C    3.672205   1.440154   0.000000
    14  C    3.639727   4.631103   5.450438   0.000000
    15  C    3.166205   4.712973   5.993823   2.537624   0.000000
    16  C    2.553852   2.247330   2.174059   4.729760   5.373939
    17  C    4.979426   2.490654   1.448898   6.448688   6.991456
    18  C    4.475380   2.301333   2.775973   5.902431   5.679812
    19  H    2.542846   2.921315   4.058959   2.186726   2.182614
    20  H    1.126950   2.695052   4.046378   4.044139   2.879876
    21  H    1.130909   3.371504   4.302435   4.377428   3.861710
    22  H    3.824526   5.189798   5.924140   1.122384   3.053224
    23  H    4.533692   5.467741   6.348004   1.122185   2.594679
    24  H    3.851407   5.661132   6.878019   2.653704   1.121874
    25  H    2.836471   4.598203   5.969094   3.480441   1.123873
    26  H    2.852872   3.288614   3.241887   4.903061   5.647471
    27  H    6.216137   3.720492   3.309301   7.433982   7.634832
    28  H    3.717668   3.823178   4.168603   1.933945   4.058420
    29  H    4.852566   5.941761   7.267715   3.916695   1.929415
    30  H    5.278629   3.860635   4.719702   6.408178   5.533123
    31  H    6.296434   4.323092   4.702768   7.163427   6.789989
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.601013   0.000000
    18  C    4.487309   2.486068   0.000000
    19  H    3.933182   4.941395   3.883093   0.000000
    20  H    3.434331   5.169442   4.126787   2.507325   0.000000
    21  H    2.756008   5.678100   5.401348   3.621812   1.869463
    22  H    4.808198   7.054434   6.744572   3.076711   4.423200
    23  H    5.805005   7.227602   6.428933   2.724032   4.741416
    24  H    6.010825   7.945725   6.768904   3.105468   3.740755
    25  H    5.304955   7.001253   5.587598   2.661431   2.280654
    26  H    1.095781   4.640486   5.561997   4.517065   3.888635
    27  H    5.457621   2.074567   2.093987   5.657324   6.061078
    28  H    3.646265   5.098492   5.236238   2.599990   4.383915
    29  H    7.050690   8.017442   6.241512   3.392874   4.258509
    30  H    6.098238   4.516957   2.041650   4.294722   4.542524
    31  H    6.511645   4.008632   2.049547   5.189617   5.768951
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.300395   0.000000
    23  H    5.298939   1.844875   0.000000
    24  H    4.334308   2.838819   2.531951   0.000000
    25  H    3.386072   3.875969   3.694708   1.826388   0.000000
    26  H    2.677944   4.725551   6.017832   6.108053   5.576779
    27  H    7.055021   8.248039   7.985382   8.690685   7.629386
    28  H    4.479552   2.320454   2.823964   4.440280   4.766785
    29  H    5.601969   4.611002   3.454534   2.299333   2.317182
    30  H    6.236612   7.368277   6.642998   6.644399   5.359191
    31  H    7.275514   8.149611   7.427662   7.886640   6.767227
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541994   0.000000
    28  H    3.934639   6.352367   0.000000
    29  H    7.457643   8.199406   5.478497   0.000000
    30  H    7.097043   3.564307   6.303403   5.463592   0.000000
    31  H    7.585729   2.439704   6.671638   6.800859   1.673142
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.281441   -1.120357   -0.686695
      2          8           0       -2.126852   -0.770946    2.424946
      3          8           0       -3.507127    2.168118    0.082571
      4          8           0        4.259883   -0.735652    1.013870
      5          7           0        0.074120   -1.169973   -1.055449
      6          7           0        1.831379   -2.347540   -0.128349
      7          7           0        0.925054    1.157599   -0.652244
      8          7           0        3.120288    1.148011    0.427853
      9          7           0        2.078081    3.201392   -0.278472
     10          6           0       -2.567294   -0.001949    0.160301
     11          6           0       -1.224720   -0.924364   -1.617584
     12          6           0        0.996301   -0.221161   -0.592403
     13          6           0        2.087854   -0.976283   -0.033523
     14          6           0       -3.139633   -0.585349    1.459068
     15          6           0       -3.580867    0.901256   -0.549627
     16          6           0        0.628926   -2.434578   -0.720139
     17          6           0        3.230546   -0.268395    0.507266
     18          6           0        2.014145    1.796036   -0.155324
     19          1           0       -1.635130    0.584945    0.387314
     20          1           0       -1.247978    0.117916   -2.045519
     21          1           0       -1.424211   -1.707429   -2.408766
     22          1           0       -3.664299   -1.557183    1.259044
     23          1           0       -3.844686    0.155201    1.921438
     24          1           0       -4.619237    0.484748   -0.466500
     25          1           0       -3.313423    0.994620   -1.637215
     26          1           0        0.098467   -3.363825   -0.956462
     27          1           0        3.904035    1.680087    0.738909
     28          1           0       -1.492006   -1.400607    2.059753
     29          1           0       -4.153247    2.733689   -0.356718
     30          1           0        1.231163    3.632313   -0.583533
     31          1           0        2.530836    3.678513    0.469140
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6031219      0.2712800      0.2282091
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.7512028857 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143135382846     A.U. after   13 cycles
             Convg  =    0.5903D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000026938   -0.000066889    0.000038774
      2        8          -0.000364567    0.000514815   -0.000227341
      3        8           0.000109740    0.000173959   -0.000238609
      4        8           0.000352766   -0.000137337    0.000034524
      5        7          -0.000552320   -0.000469963    0.000599978
      6        7           0.000360226   -0.000225959   -0.000105323
      7        7          -0.000052883    0.000232070    0.000152716
      8        7           0.000248407   -0.000049324    0.000091709
      9        7           0.000177608   -0.000214955   -0.000164810
     10        6          -0.000094784    0.000180839    0.001067134
     11        6           0.000298266    0.000333290   -0.000540548
     12        6          -0.000243891   -0.000106066    0.000011927
     13        6          -0.000098767   -0.000321353    0.000041179
     14        6          -0.001326173   -0.000429334    0.000141485
     15        6           0.000718596   -0.000160083   -0.000241132
     16        6          -0.000513982    0.000299742   -0.000090602
     17        6          -0.000296635    0.000824706   -0.000201760
     18        6          -0.000245848    0.000104652   -0.000033697
     19        1          -0.000080521   -0.000287601    0.000044170
     20        1           0.000132078    0.000132268    0.000078395
     21        1           0.000137809   -0.000002702    0.000024459
     22        1           0.000499624    0.000187207   -0.001440951
     23        1           0.000358052   -0.000510293   -0.000192499
     24        1          -0.000319248    0.000234775    0.000528622
     25        1           0.000090054   -0.000232848    0.000245074
     26        1           0.000074281   -0.000071179    0.000026442
     27        1          -0.000055187   -0.000047210    0.000097613
     28        1           0.000645258   -0.000043676    0.000103142
     29        1           0.000036071    0.000267509    0.000210605
     30        1          -0.000004719   -0.000067149   -0.000016838
     31        1          -0.000016250   -0.000041912   -0.000043836
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001440951 RMS     0.000355884

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000992731 RMS     0.000206364
 Search for a local minimum.
 Step number  28 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   26   27   28
 DE= -8.49D-05 DEPred=-1.25D-04 R= 6.81D-01
 SS=  1.41D+00  RLast= 2.43D-01 DXNew= 3.5676D+00 7.2836D-01
 Trust test= 6.81D-01 RLast= 2.43D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00255   0.00298   0.00569   0.00609   0.00817
     Eigenvalues ---    0.00998   0.01378   0.01430   0.01473   0.01626
     Eigenvalues ---    0.01880   0.01916   0.01995   0.02093   0.02158
     Eigenvalues ---    0.02230   0.02326   0.02385   0.02460   0.03372
     Eigenvalues ---    0.03675   0.03838   0.04001   0.04447   0.04914
     Eigenvalues ---    0.04996   0.05435   0.06421   0.06626   0.06814
     Eigenvalues ---    0.07805   0.08224   0.08556   0.09467   0.11100
     Eigenvalues ---    0.12344   0.12590   0.14385   0.14577   0.15353
     Eigenvalues ---    0.15942   0.16018   0.16285   0.16607   0.17317
     Eigenvalues ---    0.21264   0.22456   0.23797   0.24128   0.24485
     Eigenvalues ---    0.24920   0.25065   0.25155   0.25305   0.26502
     Eigenvalues ---    0.27306   0.29514   0.30685   0.31000   0.33944
     Eigenvalues ---    0.34278   0.34488   0.34908   0.35416   0.35879
     Eigenvalues ---    0.38310   0.39946   0.41936   0.42867   0.43756
     Eigenvalues ---    0.44069   0.44936   0.45014   0.45296   0.46954
     Eigenvalues ---    0.48305   0.49809   0.51841   0.52843   0.52986
     Eigenvalues ---    0.53452   0.54888   0.57277   0.60053   0.68358
     Eigenvalues ---    0.87005   0.980641000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25
 RFO step:  Lambda=-2.75127075D-05.
 DIIS coeffs:      0.77573      0.49942     -0.39501      0.11986
 Iteration  1 RMS(Cart)=  0.02355395 RMS(Int)=  0.00048663
 Iteration  2 RMS(Cart)=  0.00051805 RMS(Int)=  0.00010511
 Iteration  3 RMS(Cart)=  0.00000033 RMS(Int)=  0.00010511
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70564   0.00018   0.00053   0.00004   0.00056   2.70621
    R2        2.68689   0.00029  -0.00112  -0.00052  -0.00164   2.68525
    R3        2.66786  -0.00045  -0.00028  -0.00230  -0.00258   2.66528
    R4        1.82519  -0.00049   0.00031  -0.00017   0.00014   1.82534
    R5        2.67918  -0.00042   0.00055   0.00122   0.00177   2.68095
    R6        1.82270  -0.00016  -0.00003  -0.00040  -0.00043   1.82226
    R7        2.34091  -0.00026   0.00017  -0.00013   0.00004   2.34095
    R8        2.71444   0.00099  -0.00142   0.00257   0.00115   2.71559
    R9        2.64904   0.00015  -0.00025   0.00095   0.00070   2.64973
   R10        2.68545   0.00005   0.00001   0.00122   0.00122   2.68667
   R11        2.64232  -0.00018   0.00048   0.00042   0.00090   2.64322
   R12        2.53793  -0.00029   0.00043  -0.00097  -0.00053   2.53739
   R13        2.61141  -0.00012   0.00080   0.00009   0.00088   2.61229
   R14        2.56380   0.00011  -0.00074   0.00018  -0.00056   2.56325
   R15        2.68891   0.00013  -0.00106   0.00011  -0.00094   2.68796
   R16        2.66149   0.00006   0.00041  -0.00028   0.00014   2.66163
   R17        1.88416   0.00007  -0.00023  -0.00024  -0.00046   1.88370
   R18        2.66865   0.00039   0.00038   0.00071   0.00109   2.66974
   R19        1.88597   0.00001   0.00049   0.00008   0.00056   1.88653
   R20        1.88173   0.00003   0.00047  -0.00001   0.00046   1.88219
   R21        2.89981  -0.00046  -0.00075  -0.00301  -0.00389   2.89591
   R22        2.89511   0.00078  -0.00055   0.00160   0.00123   2.89635
   R23        2.12534   0.00023  -0.00071  -0.00078  -0.00149   2.12385
   R24        2.12963  -0.00013   0.00054   0.00050   0.00104   2.13067
   R25        2.13711   0.00001   0.00069   0.00040   0.00109   2.13820
   R26        2.72150  -0.00018  -0.00080  -0.00059  -0.00139   2.72011
   R27        2.73802  -0.00048   0.00133  -0.00145  -0.00012   2.73790
   R28        2.12100   0.00011   0.00028   0.00007   0.00040   2.12140
   R29        2.12062   0.00063  -0.00074  -0.00047  -0.00121   2.11941
   R30        5.01477  -0.00028   0.00237  -0.00881  -0.00643   5.00834
   R31        5.76976  -0.00074  -0.00841  -0.03200  -0.04048   5.72927
   R32        2.12003  -0.00013  -0.00104   0.00291   0.00193   2.12197
   R33        2.12381  -0.00034   0.00021  -0.00105  -0.00084   2.12297
   R34        2.07073  -0.00002   0.00010   0.00003   0.00013   2.07085
    A1        2.01309   0.00070  -0.00103   0.00217   0.00114   2.01423
    A2        1.87397  -0.00039  -0.00124  -0.00162  -0.00286   1.87111
    A3        1.86088  -0.00049   0.00049  -0.00100  -0.00052   1.86036
    A4        2.22481   0.00023  -0.00015   0.00168   0.00153   2.22634
    A5        2.21120  -0.00017   0.00037  -0.00089  -0.00052   2.21068
    A6        1.84164  -0.00006  -0.00003  -0.00064  -0.00066   1.84098
    A7        1.83140   0.00014  -0.00028   0.00013  -0.00012   1.83128
    A8        1.99573   0.00009  -0.00020   0.00026   0.00005   1.99579
    A9        2.14359   0.00002  -0.00012  -0.00017  -0.00031   2.14328
   A10        2.04080  -0.00008   0.00121  -0.00003   0.00112   2.04192
   A11        2.09556   0.00006  -0.00071   0.00069  -0.00006   2.09549
   A12        2.00196   0.00007  -0.00084   0.00019  -0.00066   2.00130
   A13        2.01744   0.00005  -0.00092   0.00028  -0.00064   2.01680
   A14        1.99155  -0.00007  -0.00164  -0.00034  -0.00198   1.98957
   A15        1.85269   0.00006  -0.00100  -0.00297  -0.00401   1.84869
   A16        1.89492  -0.00001   0.00002   0.00262   0.00270   1.89762
   A17        1.94073   0.00001  -0.00133   0.00043  -0.00090   1.93983
   A18        1.94935  -0.00016  -0.00114  -0.00489  -0.00606   1.94330
   A19        1.91419  -0.00008   0.00190   0.00154   0.00352   1.91771
   A20        1.91159   0.00017   0.00140   0.00305   0.00437   1.91596
   A21        1.97386   0.00025   0.00130   0.00317   0.00447   1.97833
   A22        1.93988  -0.00013  -0.00072   0.00067  -0.00006   1.93982
   A23        1.80440  -0.00021   0.00110  -0.00452  -0.00341   1.80099
   A24        1.90224   0.00010  -0.00170   0.00235   0.00065   1.90288
   A25        1.89114   0.00004  -0.00028  -0.00144  -0.00172   1.88942
   A26        1.95099  -0.00004   0.00049  -0.00062  -0.00014   1.95085
   A27        2.24861   0.00004  -0.00018   0.00038   0.00019   2.24880
   A28        1.84617  -0.00004   0.00032   0.00019   0.00053   1.84670
   A29        2.18833   0.00001  -0.00015  -0.00059  -0.00075   2.18758
   A30        1.92716   0.00002   0.00001   0.00017   0.00019   1.92735
   A31        2.27721  -0.00011  -0.00009  -0.00091  -0.00101   2.27620
   A32        2.07880   0.00009   0.00008   0.00074   0.00083   2.07962
   A33        1.94064   0.00011  -0.00378   0.00681   0.00343   1.94407
   A34        1.92138   0.00007   0.00202  -0.00222  -0.00018   1.92120
   A35        1.82925   0.00009   0.00447   0.00359   0.00764   1.83689
   A36        2.82223   0.00040   0.00124   0.01932   0.02091   2.84315
   A37        1.93126  -0.00038  -0.00048  -0.00482  -0.00522   1.92604
   A38        1.90940   0.00005   0.00118  -0.00049   0.00049   1.90989
   A39        0.97703   0.00019  -0.00054   0.00426   0.00387   0.98089
   A40        1.92958   0.00009  -0.00324  -0.00242  -0.00564   1.92394
   A41        1.52999  -0.00048  -0.00536  -0.01733  -0.02270   1.50729
   A42        1.24776  -0.00002   0.00358   0.00339   0.00671   1.25447
   A43        1.86059   0.00026  -0.00180  -0.00079  -0.00261   1.85798
   A44        2.04515   0.00026  -0.00628  -0.00226  -0.00857   2.03658
   A45        1.92500  -0.00007  -0.00079  -0.00304  -0.00394   1.92106
   A46        1.92294  -0.00012  -0.00077  -0.00179  -0.00254   1.92039
   A47        0.75082   0.00002   0.00223   0.00706   0.00929   0.76012
   A48        1.93814  -0.00020   0.00117   0.00107   0.00239   1.94053
   A49        1.91768   0.00004   0.00195   0.00309   0.00489   1.92257
   A50        1.19381  -0.00023  -0.00024  -0.00596  -0.00626   1.18755
   A51        2.27398  -0.00005   0.00754   0.00680   0.01429   2.28827
   A52        1.89948   0.00008   0.00025   0.00140   0.00169   1.90117
   A53        1.97779  -0.00005  -0.00011   0.00032   0.00027   1.97806
   A54        2.11153  -0.00002   0.00007  -0.00123  -0.00112   2.11040
   A55        2.19373   0.00007  -0.00006   0.00100   0.00097   2.19470
   A56        2.05182  -0.00002   0.00109  -0.00045   0.00062   2.05244
   A57        2.24425   0.00000  -0.00099   0.00050  -0.00053   2.24372
   A58        1.98711   0.00002  -0.00006  -0.00004  -0.00010   1.98701
   A59        2.17197  -0.00024   0.00052  -0.00025   0.00028   2.17225
   A60        2.06316   0.00001   0.00029  -0.00087  -0.00058   2.06257
   A61        2.04703   0.00023  -0.00104   0.00118   0.00013   2.04716
   A62        0.92179   0.00036   0.00249   0.01025   0.01270   0.93449
   A63        1.25288   0.00013  -0.00235  -0.00070  -0.00306   1.24982
    D1       -2.64846  -0.00007   0.00771  -0.02066  -0.01297  -2.66142
    D2        1.53663   0.00008   0.00961  -0.01462  -0.00502   1.53161
    D3       -0.56756  -0.00013   0.00868  -0.02036  -0.01164  -0.57921
    D4        1.46801   0.00006  -0.00260  -0.00001  -0.00262   1.46540
    D5       -0.67826  -0.00015  -0.00079  -0.00594  -0.00673  -0.68500
    D6       -2.77386   0.00009  -0.00165  -0.00290  -0.00455  -2.77842
    D7       -1.07257   0.00000  -0.05425  -0.00884  -0.06338  -1.13595
    D8        1.07408  -0.00036  -0.05607  -0.01185  -0.06779   1.00629
    D9       -3.13378  -0.00017  -0.05624  -0.01379  -0.07022   3.07919
   D10       -1.81192  -0.00014  -0.03233  -0.00146  -0.03344  -1.84536
   D11       -3.12916   0.00010  -0.00187   0.00663   0.00464  -3.12452
   D12       -2.34012   0.00021   0.00019   0.01446   0.01471  -2.32541
   D13       -1.02337  -0.00002  -0.00201   0.00572   0.00373  -1.01964
   D14        1.07397  -0.00004  -0.00272   0.00437   0.00170   1.07567
   D15       -1.74610  -0.00011   0.00964  -0.01288  -0.00324  -1.74934
   D16        0.42090  -0.00004   0.00836  -0.00802   0.00034   0.42124
   D17        2.54755  -0.00001   0.00775  -0.00823  -0.00048   2.54706
   D18        1.26599  -0.00003   0.01209  -0.01122   0.00088   1.26687
   D19       -2.85020   0.00004   0.01081  -0.00636   0.00446  -2.84574
   D20       -0.72354   0.00007   0.01020  -0.00657   0.00363  -0.71991
   D21       -0.09062   0.00002   0.00051  -0.00298  -0.00247  -0.09309
   D22        3.06399  -0.00001   0.00147  -0.00212  -0.00065   3.06335
   D23       -3.12454  -0.00004  -0.00156  -0.00431  -0.00586  -3.13040
   D24        0.03008  -0.00007  -0.00060  -0.00345  -0.00404   0.02603
   D25       -3.06902   0.00004   0.00131   0.00351   0.00483  -3.06419
   D26        0.08950  -0.00011  -0.00325  -0.00204  -0.00528   0.08423
   D27       -0.03399   0.00013   0.00332   0.00503   0.00835  -0.02564
   D28        3.12453  -0.00002  -0.00124  -0.00052  -0.00175   3.12278
   D29       -0.00153   0.00009   0.00403   0.00189   0.00592   0.00439
   D30       -3.13584   0.00006   0.00142   0.00238   0.00379  -3.13205
   D31        0.02197  -0.00013  -0.00454  -0.00427  -0.00881   0.01315
   D32       -3.13750   0.00003   0.00027   0.00156   0.00184  -3.13566
   D33       -3.09999  -0.00008   0.00136  -0.00305  -0.00169  -3.10168
   D34        0.02623  -0.00005   0.00023  -0.00406  -0.00383   0.02240
   D35       -0.04176   0.00003   0.00024   0.00152   0.00176  -0.04000
   D36        3.04976   0.00012  -0.00525   0.00291  -0.00235   3.04741
   D37        3.11415   0.00011  -0.00072   0.00313   0.00240   3.11655
   D38       -0.02678  -0.00013   0.00323  -0.00606  -0.00283  -0.02961
   D39        0.05910   0.00009  -0.00481  -0.00346  -0.00830   0.05080
   D40       -3.08183  -0.00015  -0.00086  -0.01265  -0.01353  -3.09536
   D41        0.04538   0.00006  -0.00214   0.00373   0.00159   0.04697
   D42       -3.04656  -0.00003   0.00328   0.00240   0.00569  -3.04087
   D43        3.09781   0.00007   0.00221   0.01048   0.01266   3.11048
   D44        0.00588  -0.00001   0.00762   0.00916   0.01676   0.02264
   D45        0.18066  -0.00003   0.00179   0.00807   0.00985   0.19052
   D46       -3.00740   0.00004  -0.00328   0.00932   0.00605  -3.00135
   D47        2.55356   0.00000  -0.00288   0.00806   0.00519   2.55874
   D48       -0.63450   0.00007  -0.00794   0.00932   0.00138  -0.63312
   D49        1.63590  -0.00026  -0.00455  -0.01726  -0.02152   1.61437
   D50       -0.50507  -0.00016  -0.00418  -0.01578  -0.02002  -0.52509
   D51       -2.63515  -0.00006  -0.00062  -0.00929  -0.00994  -2.64509
   D52       -1.76379   0.00005   0.00307   0.00105   0.00399  -1.75980
   D53       -2.58491  -0.00032  -0.00578  -0.01855  -0.02393  -2.60885
   D54        1.55731  -0.00022  -0.00541  -0.01707  -0.02243   1.53488
   D55       -0.57278  -0.00011  -0.00185  -0.01058  -0.01234  -0.58512
   D56        0.29859  -0.00001   0.00185  -0.00023   0.00158   0.30017
   D57       -0.46232  -0.00026  -0.00345  -0.01689  -0.02002  -0.48234
   D58       -2.60329  -0.00016  -0.00308  -0.01541  -0.01852  -2.62180
   D59        1.54982  -0.00006   0.00048  -0.00891  -0.00843   1.54138
   D60        2.42118   0.00005   0.00417   0.00143   0.00549   2.42668
   D61       -2.81504  -0.00009  -0.00894  -0.00792  -0.01685  -2.83189
   D62        1.50855  -0.00020  -0.00147  -0.00459  -0.00599   1.50256
   D63        1.37080  -0.00005  -0.00755  -0.00435  -0.01181   1.35898
   D64       -0.73157  -0.00006  -0.00981  -0.00883  -0.01875  -0.75032
   D65        1.43120  -0.00007  -0.00709  -0.00309  -0.01014   1.42106
   D66       -0.52839  -0.00018   0.00037   0.00024   0.00072  -0.52767
   D67       -0.66615  -0.00003  -0.00570   0.00048  -0.00510  -0.67125
   D68       -2.76851  -0.00004  -0.00797  -0.00400  -0.01204  -2.78055
   D69       -0.69290   0.00001  -0.00971  -0.00389  -0.01356  -0.70646
   D70       -2.65250  -0.00009  -0.00224  -0.00056  -0.00270  -2.65519
   D71       -2.79025   0.00005  -0.00832  -0.00032  -0.00852  -2.79877
   D72        1.39057   0.00005  -0.01058  -0.00480  -0.01546   1.37511
   D73       -0.01877  -0.00001  -0.00211   0.00107  -0.00104  -0.01981
   D74        3.11647   0.00001   0.00017   0.00065   0.00081   3.11729
   D75        3.13526  -0.00004  -0.00119   0.00189   0.00069   3.13595
   D76       -0.01268  -0.00001   0.00108   0.00146   0.00254  -0.01014
   D77        0.00440  -0.00014   0.00467  -0.00738  -0.00273   0.00167
   D78       -3.13794   0.00013   0.00015   0.00305   0.00320  -3.13475
   D79       -3.12937  -0.00017   0.00187  -0.00686  -0.00501  -3.13439
   D80        0.01147   0.00010  -0.00265   0.00357   0.00091   0.01238
   D81       -2.77725  -0.00006   0.00388  -0.00384  -0.00052  -2.77776
   D82       -0.62510  -0.00013   0.00014  -0.00003   0.00015  -0.62495
   D83        1.49311  -0.00027  -0.00090  -0.00550  -0.00641   1.48669
   D84        0.28482  -0.00003  -0.00308  -0.00241  -0.00533   0.27950
   D85        0.45637  -0.00016  -0.02914  -0.01607  -0.04552   0.41085
   D86       -0.40386  -0.00014  -0.00329  -0.00025  -0.00345  -0.40731
   D87       -2.44529   0.00005  -0.00718  -0.00596  -0.01303  -2.45833
   D88        1.87269  -0.00023  -0.00504  -0.00933  -0.01432   1.85837
   D89       -0.55746  -0.00029  -0.00865  -0.01538  -0.02400  -0.58146
   D90        0.93384  -0.00015  -0.00344  -0.00987  -0.01319   0.92065
   D91       -2.34603  -0.00003  -0.00954  -0.00990  -0.01927  -2.36530
   D92        2.24657   0.00002  -0.00742  -0.00496  -0.01211   2.23446
   D93       -1.70158  -0.00017   0.00483   0.00309   0.00791  -1.69367
   D94        0.35709  -0.00002   0.00284   0.00085   0.00368   0.36077
   D95        0.25616   0.00008  -0.00196   0.00002  -0.00189   0.25427
   D96        2.47020  -0.00003   0.00611   0.00629   0.01241   2.48261
         Item               Value     Threshold  Converged?
 Maximum Force            0.000993     0.000450     NO 
 RMS     Force            0.000206     0.000300     YES
 Maximum Displacement     0.139717     0.001800     NO 
 RMS     Displacement     0.023650     0.001200     NO 
 Predicted change in Energy=-9.633493D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.410480    1.391351    0.223195
      2          8           0        2.542494   -0.761736    2.476495
      3          8           0        3.908034   -1.548929   -1.208717
      4          8           0       -3.952437   -0.591520    1.436689
      5          7           0        0.032423    1.425500    0.007437
      6          7           0       -1.724010    1.604556    1.497201
      7          7           0       -0.638837   -0.721786   -1.109343
      8          7           0       -2.743250   -1.591832   -0.214835
      9          7           0       -1.630322   -2.656934   -2.067281
     10          6           0        2.832358    0.023171    0.193093
     11          6           0        1.300904    1.705607   -0.607013
     12          6           0       -0.791733    0.310799   -0.203077
     13          6           0       -1.885206    0.451233    0.722406
     14          6           0        3.479022   -0.247436    1.555813
     15          6           0        3.839881   -0.156076   -0.947904
     16          6           0       -0.579602    2.156101    1.062402
     17          6           0       -2.937894   -0.544229    0.727443
     18          6           0       -1.644723   -1.631650   -1.095429
     19          1           0        1.958671   -0.667217    0.040877
     20          1           0        1.361444    1.158599   -1.591075
     21          1           0        1.389260    2.825397   -0.743096
     22          1           0        3.942590    0.691128    1.961308
     23          1           0        4.256454   -1.048495    1.447350
     24          1           0        4.853271    0.231894   -0.659084
     25          1           0        3.488093    0.390254   -1.864345
     26          1           0       -0.127221    3.077857    1.445286
     27          1           0       -3.460394   -2.281137   -0.279600
     28          1           0        1.887700   -0.069506    2.634844
     29          1           0        4.553174   -1.665393   -1.915899
     30          1           0       -0.780420   -2.727123   -2.586280
     31          1           0       -1.998105   -3.534146   -1.771858
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.119387   0.000000
     3  O    3.596983   4.008137   0.000000
     4  O    6.774293   6.579840   8.348761   0.000000
     5  N    2.388068   4.144962   5.034542   4.689375   0.000000
     6  N    4.331576   4.976084   6.999027   3.129264   2.310090
     7  N    3.941997   4.793819   4.622562   4.180812   2.511697
     8  N    5.970945   5.989275   6.725268   2.278220   4.105857
     9  N    6.161410   6.453687   5.712986   4.683583   4.871903
    10  C    1.432063   2.431877   2.365090   6.925158   3.136977
    11  C    1.420972   4.139729   4.213215   6.086961   1.437028
    12  C    3.406386   4.409933   5.153417   3.673290   1.402179
    13  C    4.425602   4.914535   6.425848   2.423010   2.266645
    14  C    2.367124   1.410406   3.085541   7.440374   4.132218
    15  C    2.410226   3.711677   1.418700   8.160644   4.232114
    16  C    3.198390   4.501213   6.246928   4.366409   1.421726
    17  C    5.710152   5.756835   7.185045   1.238775   3.636073
    18  C    5.227043   5.572090   5.554529   3.580368   3.657225
    19  H    2.115437   2.506396   2.477684   6.074143   2.844470
    20  H    2.108607   4.650558   3.736580   6.361415   2.095894
    21  H    2.008258   4.956132   5.069098   6.705260   2.089023
    22  H    2.420477   2.082427   3.881766   8.015725   4.432416
    23  H    3.295304   2.019661   2.725165   8.221608   5.102591
    24  H    2.844290   4.019807   2.089713   9.089046   5.010939
    25  H    2.553677   4.589568   2.089648   8.198914   4.064106
    26  H    3.282946   4.788867   6.688361   5.300629   2.196174
    27  H    6.943136   6.777854   7.462783   2.458162   5.101110
    28  H    2.867656   0.965926   4.587309   5.984586   3.546880
    29  H    4.302388   4.914525   0.964301   9.205350   5.804311
    30  H    5.919190   6.366804   5.026671   5.550385   4.963099
    31  H    6.904808   6.808216   6.256252   4.772131   5.646859
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658352   0.000000
     8  N    3.766539   2.446565   0.000000
     9  N    5.556492   2.376023   2.409275   0.000000
    10  C    4.996195   3.781600   5.819111   5.675189   0.000000
    11  C    3.686195   3.147565   5.232790   5.454927   2.411662
    12  C    2.331071   1.382363   2.725540   3.603600   3.657009
    13  C    1.398730   2.506933   2.405988   4.184259   4.766426
    14  C    5.523120   4.927964   6.607516   6.711028   1.532451
    15  C    6.327341   4.517190   6.777640   6.118041   1.532680
    16  C    1.342730   3.605859   4.512174   5.836457   4.116620
    17  C    2.585211   2.948045   1.422409   3.739485   5.822652
    18  C    4.147414   1.356412   1.408472   1.412767   4.943984
    19  H    4.565520   2.841308   4.798788   4.613478   1.123892
    20  H    4.388206   2.787299   5.129076   4.871933   2.576051
    21  H    4.025150   4.102417   6.071953   6.397445   3.288078
    22  H    5.758480   5.693390   7.392426   7.648294   2.192114
    23  H    6.542715   5.532386   7.214842   7.042290   2.179376
    24  H    7.056514   5.592449   7.824990   7.236389   2.203148
    25  H    6.319853   4.340301   6.743826   5.960261   2.190386
    26  H    2.173257   4.607078   5.604070   6.890955   4.433757
    27  H    4.612013   3.328849   0.996810   2.585767   6.718036
    28  H    4.140188   4.563747   5.646578   6.417261   2.619754
    29  H    7.857790   5.338343   7.492452   6.264320   3.203171
    30  H    6.027323   2.494547   3.281058   0.998309   5.323645
    31  H    6.096567   3.193102   2.598489   0.996012   6.312599
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.547112   0.000000
    13  C    3.673160   1.439418   0.000000
    14  C    3.638185   4.652383   5.473358   0.000000
    15  C    3.166777   4.714296   5.994613   2.531238   0.000000
    16  C    2.554641   2.247571   2.174115   4.742665   5.377669
    17  C    4.980957   2.490572   1.448834   6.476967   6.992545
    18  C    4.478007   2.301520   2.775024   5.932782   5.681546
    19  H    2.546117   2.929291   4.060887   2.186942   2.185842
    20  H    1.127501   2.698420   4.048864   4.045241   2.878314
    21  H    1.131484   3.372174   4.301916   4.369713   3.864799
    22  H    3.821511   5.219484   5.962854   1.122597   3.031801
    23  H    4.532192   5.482315   6.363546   1.121544   2.589824
    24  H    3.846278   5.663941   6.882129   2.650299   1.122896
    25  H    2.845142   4.591627   5.963837   3.479111   1.123430
    26  H    2.852112   3.288660   3.242255   4.906606   5.650096
    27  H    6.218624   3.720987   3.309242   7.460575   7.632597
    28  H    3.742324   3.921451   4.261855   1.930874   4.081003
    29  H    4.863547   5.950389   7.272792   3.900922   1.929725
    30  H    5.281903   3.861186   4.719100   6.438061   5.535498
    31  H    6.300423   4.324351   4.702908   7.202415   6.795023
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600767   0.000000
    18  C    4.487514   2.485485   0.000000
    19  H    3.931598   4.945993   3.899458   0.000000
    20  H    3.435638   5.172954   4.131367   2.520625   0.000000
    21  H    2.753942   5.678127   5.403190   3.624527   1.870309
    22  H    4.837809   7.098562   6.779160   3.077189   4.415910
    23  H    5.814212   7.247841   6.452107   2.720909   4.741769
    24  H    6.015163   7.951545   6.774003   3.110797   3.730984
    25  H    5.313210   6.991704   5.570021   2.662189   2.277645
    26  H    1.095847   4.640548   5.562149   4.510974   3.888336
    27  H    5.457932   2.074606   2.093818   5.663366   6.066455
    28  H    3.676068   5.210556   5.369659   2.662885   4.432107
    29  H    7.058292   8.022491   6.252059   3.399526   4.274059
    30  H    6.099105   4.516689   2.041989   4.318308   4.547181
    31  H    6.513378   4.008654   2.049860   5.211656   5.774176
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.288170   0.000000
    23  H    5.293949   1.840911   0.000000
    24  H    4.328127   2.811884   2.536267   0.000000
    25  H    3.404735   3.864287   3.691572   1.827961   0.000000
    26  H    2.674410   4.746168   6.020249   6.110088   5.589934
    27  H    7.057667   8.286145   8.003219   8.693467   7.611125
    28  H    4.476537   2.292333   2.824811   4.442456   4.797430
    29  H    5.617207   4.578072   3.432208   2.295504   2.315759
    30  H    6.239817   7.394039   6.667688   6.648935   5.334738
    31  H    7.278487   8.190319   7.460648   7.897004   6.745949
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.542483   0.000000
    28  H    3.921843   6.479769   0.000000
    29  H    7.463383   8.202067   5.510070   0.000000
    30  H    7.097745   3.563978   6.437540   5.479408   0.000000
    31  H    7.587410   2.436217   6.820720   6.814121   1.672520
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.283639   -1.103364   -0.700775
      2          8           0       -2.174134   -0.828811    2.404575
      3          8           0       -3.503964    2.180425    0.115206
      4          8           0        4.258539   -0.755880    1.022656
      5          7           0        0.076549   -1.157871   -1.060515
      6          7           0        1.826287   -2.348628   -0.134756
      7          7           0        0.940663    1.163849   -0.646335
      8          7           0        3.131855    1.137071    0.441617
      9          7           0        2.104684    3.199406   -0.262869
     10          6           0       -2.569534    0.008135    0.155752
     11          6           0       -1.221241   -0.904707   -1.623276
     12          6           0        1.003317   -0.216000   -0.591384
     13          6           0        2.089754   -0.978594   -0.034580
     14          6           0       -3.168604   -0.589037    1.433605
     15          6           0       -3.569456    0.929742   -0.551286
     16          6           0        0.627667   -2.427311   -0.734792
     17          6           0        3.235050   -0.279824    0.512357
     18          6           0        2.031101    1.793719   -0.142290
     19          1           0       -1.634365    0.580258    0.403277
     20          1           0       -1.240679    0.139900   -2.047161
     21          1           0       -1.420867   -1.684255   -2.418707
     22          1           0       -3.716713   -1.540533    1.200249
     23          1           0       -3.865001    0.154841    1.902154
     24          1           0       -4.612164    0.516929   -0.494363
     25          1           0       -3.285032    1.053748   -1.631018
     26          1           0        0.092045   -3.352370   -0.976154
     27          1           0        3.912289    1.664405    0.767919
     28          1           0       -1.588435   -1.510857    2.051331
     29          1           0       -4.143765    2.757221   -0.318198
     30          1           0        1.259050    3.636607   -0.563502
     31          1           0        2.560638    3.671606    0.486246
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6028129      0.2701575      0.2271072
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.1811101910 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143220842317     A.U. after   13 cycles
             Convg  =    0.5488D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000006001   -0.000529016   -0.000045742
      2        8          -0.000676826    0.000064154    0.000146311
      3        8          -0.000029065    0.000556373   -0.000124292
      4        8           0.000141013   -0.000073892   -0.000130049
      5        7          -0.000583959   -0.000416402    0.000495569
      6        7          -0.000238300    0.000029910   -0.000915525
      7        7           0.000314838    0.000598676    0.000530635
      8        7           0.000536217   -0.000320508   -0.000127868
      9        7           0.000373107   -0.000368036    0.000126626
     10        6          -0.000062043    0.000991394    0.000220612
     11        6          -0.000444423    0.000973631   -0.001226367
     12        6           0.000443854   -0.000108868   -0.000595262
     13        6          -0.000271662    0.000116489    0.000696871
     14        6           0.000408614    0.000649422    0.001239356
     15        6           0.000852063   -0.001257941   -0.000352522
     16        6           0.000703563   -0.000580836    0.000351372
     17        6           0.000014395    0.000625741    0.000556009
     18        6          -0.000523712    0.000010601   -0.000540209
     19        1          -0.000168147   -0.000532331   -0.000138580
     20        1          -0.000011780    0.000181540    0.000490616
     21        1          -0.000072708   -0.000118198   -0.000195610
     22        1           0.000816651    0.000383328   -0.001215281
     23        1          -0.000036569   -0.001393765   -0.000030088
     24        1          -0.001120221    0.000452894    0.000530444
     25        1          -0.000102619    0.000155010    0.000482688
     26        1          -0.000100272   -0.000030912   -0.000074511
     27        1          -0.000304828    0.000007998   -0.000018101
     28        1           0.000210434   -0.000416190   -0.000205573
     29        1           0.000102688    0.000200979    0.000069180
     30        1          -0.000174857    0.000049108    0.000036231
     31        1          -0.000001447    0.000099645   -0.000036939
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001393765 RMS     0.000499516

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000973053 RMS     0.000253124
 Search for a local minimum.
 Step number  29 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29
 DE= -8.55D-05 DEPred=-9.63D-05 R= 8.87D-01
 SS=  1.41D+00  RLast= 1.70D-01 DXNew= 3.5676D+00 5.1080D-01
 Trust test= 8.87D-01 RLast= 1.70D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00248   0.00290   0.00412   0.00605   0.00830
     Eigenvalues ---    0.01151   0.01377   0.01425   0.01528   0.01626
     Eigenvalues ---    0.01889   0.01935   0.01996   0.02079   0.02179
     Eigenvalues ---    0.02234   0.02300   0.02368   0.02423   0.03412
     Eigenvalues ---    0.03719   0.03870   0.04038   0.04393   0.04982
     Eigenvalues ---    0.05081   0.05479   0.06408   0.06740   0.07009
     Eigenvalues ---    0.07801   0.08190   0.08547   0.10219   0.11442
     Eigenvalues ---    0.12315   0.12653   0.14490   0.14607   0.15381
     Eigenvalues ---    0.15962   0.16019   0.16296   0.16583   0.17345
     Eigenvalues ---    0.21344   0.22777   0.23913   0.24274   0.24472
     Eigenvalues ---    0.25002   0.25070   0.25243   0.26140   0.26686
     Eigenvalues ---    0.27877   0.29643   0.30727   0.31568   0.34152
     Eigenvalues ---    0.34260   0.34494   0.35219   0.35748   0.35908
     Eigenvalues ---    0.38536   0.39955   0.42024   0.42818   0.43677
     Eigenvalues ---    0.44710   0.44891   0.45292   0.45724   0.47350
     Eigenvalues ---    0.48773   0.50043   0.51965   0.52822   0.53034
     Eigenvalues ---    0.53278   0.55685   0.58082   0.60072   0.67859
     Eigenvalues ---    0.87338   0.981361000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-2.58947195D-05.
 DIIS coeffs:      0.94997      0.19055     -0.07304     -0.13476      0.06728
 Iteration  1 RMS(Cart)=  0.01682150 RMS(Int)=  0.00018062
 Iteration  2 RMS(Cart)=  0.00017038 RMS(Int)=  0.00003512
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00003512
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70621   0.00018   0.00047  -0.00048  -0.00001   2.70620
    R2        2.68525   0.00064  -0.00053   0.00035  -0.00018   2.68507
    R3        2.66528   0.00040   0.00066  -0.00125  -0.00058   2.66470
    R4        1.82534  -0.00047   0.00030  -0.00055  -0.00025   1.82508
    R5        2.68095  -0.00073   0.00086  -0.00014   0.00073   2.68168
    R6        1.82226  -0.00001  -0.00003  -0.00018  -0.00021   1.82206
    R7        2.34095  -0.00019   0.00014   0.00001   0.00015   2.34110
    R8        2.71559  -0.00007  -0.00064  -0.00048  -0.00111   2.71448
    R9        2.64973  -0.00056  -0.00003  -0.00066  -0.00070   2.64904
   R10        2.68667  -0.00047   0.00011  -0.00007   0.00003   2.68671
   R11        2.64322  -0.00050   0.00015  -0.00004   0.00011   2.64333
   R12        2.53739  -0.00014   0.00010  -0.00031  -0.00021   2.53718
   R13        2.61229  -0.00052   0.00046  -0.00042   0.00004   2.61233
   R14        2.56325   0.00030  -0.00029   0.00048   0.00019   2.56344
   R15        2.68796   0.00051  -0.00061   0.00086   0.00025   2.68822
   R16        2.66163   0.00007   0.00031  -0.00027   0.00003   2.66166
   R17        1.88370   0.00021  -0.00022   0.00004  -0.00018   1.88352
   R18        2.66974   0.00007   0.00046  -0.00009   0.00037   2.67011
   R19        1.88653  -0.00017   0.00016  -0.00034  -0.00018   1.88635
   R20        1.88219  -0.00010   0.00013  -0.00033  -0.00020   1.88199
   R21        2.89591   0.00066   0.00083  -0.00126  -0.00049   2.89542
   R22        2.89635   0.00009  -0.00047   0.00070   0.00033   2.89667
   R23        2.12385   0.00048  -0.00005   0.00059   0.00053   2.12438
   R24        2.13067  -0.00052   0.00055  -0.00051   0.00004   2.13071
   R25        2.13820  -0.00010   0.00058   0.00032   0.00090   2.13909
   R26        2.72011   0.00023  -0.00025   0.00035   0.00010   2.72021
   R27        2.73790  -0.00037   0.00034  -0.00068  -0.00034   2.73756
   R28        2.12140   0.00037   0.00076   0.00031   0.00111   2.12251
   R29        2.11941   0.00097   0.00004   0.00134   0.00138   2.12079
   R30        5.00834  -0.00031  -0.00175  -0.00800  -0.00974   4.99860
   R31        5.72927  -0.00038  -0.00264  -0.02552  -0.02820   5.70107
   R32        2.12197  -0.00052   0.00087   0.00054   0.00140   2.12336
   R33        2.12297  -0.00029   0.00017  -0.00065  -0.00048   2.12249
   R34        2.07085  -0.00009   0.00005  -0.00007  -0.00002   2.07083
    A1        2.01423   0.00018  -0.00019  -0.00020  -0.00039   2.01384
    A2        1.87111   0.00003   0.00172  -0.00166   0.00006   1.87117
    A3        1.86036  -0.00039   0.00091  -0.00118  -0.00028   1.86009
    A4        2.22634  -0.00017   0.00015   0.00049   0.00063   2.22697
    A5        2.21068  -0.00003   0.00021  -0.00008   0.00012   2.21081
    A6        1.84098   0.00020  -0.00040   0.00047   0.00008   1.84106
    A7        1.83128   0.00006  -0.00040   0.00032  -0.00006   1.83122
    A8        1.99579   0.00004  -0.00018   0.00001  -0.00017   1.99562
    A9        2.14328   0.00007  -0.00025   0.00006  -0.00020   2.14308
   A10        2.04192  -0.00017   0.00062  -0.00055   0.00005   2.04197
   A11        2.09549   0.00009  -0.00018   0.00062   0.00042   2.09591
   A12        2.00130   0.00003  -0.00032   0.00076   0.00043   2.00173
   A13        2.01680   0.00001  -0.00028   0.00086   0.00057   2.01737
   A14        1.98957   0.00002  -0.00070   0.00135   0.00065   1.99022
   A15        1.84869   0.00051   0.00016   0.00104   0.00118   1.84987
   A16        1.89762  -0.00035   0.00018   0.00165   0.00185   1.89947
   A17        1.93983  -0.00001  -0.00060  -0.00013  -0.00071   1.93912
   A18        1.94330  -0.00016  -0.00061  -0.00331  -0.00390   1.93940
   A19        1.91771  -0.00007   0.00090   0.00026   0.00119   1.91890
   A20        1.91596   0.00009  -0.00006   0.00047   0.00037   1.91633
   A21        1.97833  -0.00094   0.00082  -0.00193  -0.00111   1.97722
   A22        1.93982   0.00015  -0.00030  -0.00085  -0.00115   1.93867
   A23        1.80099   0.00047   0.00009   0.00163   0.00172   1.80270
   A24        1.90288   0.00015  -0.00036  -0.00053  -0.00089   1.90199
   A25        1.88942   0.00028  -0.00048   0.00121   0.00073   1.89015
   A26        1.95085  -0.00011   0.00027   0.00065   0.00091   1.95177
   A27        2.24880  -0.00011  -0.00008   0.00000  -0.00009   2.24872
   A28        1.84670  -0.00013   0.00023  -0.00013   0.00010   1.84680
   A29        2.18758   0.00024  -0.00016   0.00015  -0.00002   2.18757
   A30        1.92735  -0.00007   0.00012  -0.00025  -0.00013   1.92723
   A31        2.27620   0.00012  -0.00022   0.00019  -0.00004   2.27616
   A32        2.07962  -0.00005   0.00010   0.00007   0.00017   2.07979
   A33        1.94407   0.00001   0.00089   0.00280   0.00379   1.94786
   A34        1.92120   0.00059   0.00009   0.00218   0.00228   1.92348
   A35        1.83689  -0.00039   0.00095  -0.00201  -0.00115   1.83573
   A36        2.84315  -0.00012   0.00146   0.01263   0.01422   2.85737
   A37        1.92604  -0.00048  -0.00055  -0.00179  -0.00229   1.92375
   A38        1.90989   0.00001   0.00036  -0.00232  -0.00207   1.90782
   A39        0.98089  -0.00011   0.00069   0.00266   0.00340   0.98429
   A40        1.92394   0.00028  -0.00168   0.00116  -0.00052   1.92341
   A41        1.50729  -0.00049  -0.00143  -0.01544  -0.01689   1.49041
   A42        1.25447   0.00032  -0.00088   0.00716   0.00622   1.26069
   A43        1.85798   0.00034  -0.00092   0.00099   0.00005   1.85803
   A44        2.03658   0.00027   0.00015   0.00030   0.00042   2.03700
   A45        1.92106  -0.00003  -0.00030  -0.00113  -0.00144   1.91961
   A46        1.92039   0.00001  -0.00035  -0.00009  -0.00044   1.91995
   A47        0.76012   0.00020   0.00100   0.00696   0.00795   0.76807
   A48        1.94053  -0.00018   0.00024   0.00008   0.00039   1.94092
   A49        1.92257  -0.00029   0.00108  -0.00020   0.00082   1.92339
   A50        1.18755  -0.00037  -0.00081  -0.00676  -0.00761   1.17994
   A51        2.28827  -0.00021   0.00055   0.00224   0.00274   2.29101
   A52        1.90117   0.00015   0.00024   0.00035   0.00059   1.90176
   A53        1.97806  -0.00006   0.00032  -0.00037  -0.00002   1.97804
   A54        2.11040   0.00005  -0.00025  -0.00021  -0.00043   2.10997
   A55        2.19470   0.00001  -0.00017   0.00059   0.00043   2.19513
   A56        2.05244  -0.00006   0.00038  -0.00072  -0.00035   2.05209
   A57        2.24372   0.00013  -0.00050   0.00082   0.00032   2.24404
   A58        1.98701  -0.00007   0.00013  -0.00010   0.00004   1.98706
   A59        2.17225  -0.00024   0.00037  -0.00015   0.00022   2.17246
   A60        2.06257   0.00008  -0.00014  -0.00048  -0.00062   2.06195
   A61        2.04716   0.00017  -0.00021   0.00059   0.00038   2.04755
   A62        0.93449   0.00040   0.00099   0.00884   0.00982   0.94431
   A63        1.24982   0.00033   0.00038   0.00063   0.00102   1.25085
    D1       -2.66142  -0.00012  -0.00074  -0.01210  -0.01284  -2.67426
    D2        1.53161  -0.00003  -0.00020  -0.00965  -0.00986   1.52175
    D3       -0.57921   0.00010   0.00013  -0.01123  -0.01109  -0.59029
    D4        1.46540  -0.00021  -0.00070   0.00326   0.00256   1.46796
    D5       -0.68500   0.00017  -0.00060   0.00605   0.00544  -0.67955
    D6       -2.77842  -0.00004  -0.00082   0.00475   0.00393  -2.77448
    D7       -1.13595   0.00005  -0.00176   0.00451   0.00265  -1.13330
    D8        1.00629  -0.00013  -0.00180   0.00568   0.00394   1.01024
    D9        3.07919   0.00027  -0.00315   0.00702   0.00384   3.08303
   D10       -1.84536   0.00013  -0.00392   0.01966   0.01581  -1.82955
   D11       -3.12452  -0.00007   0.00041   0.00546   0.00581  -3.11871
   D12       -2.32541   0.00028   0.00101   0.01366   0.01472  -2.31069
   D13       -1.01964  -0.00010  -0.00003   0.00552   0.00550  -1.01414
   D14        1.07567   0.00007  -0.00015   0.00518   0.00504   1.08071
   D15       -1.74934   0.00026   0.00403   0.00700   0.01103  -1.73831
   D16        0.42124  -0.00011   0.00396   0.00412   0.00808   0.42931
   D17        2.54706   0.00003   0.00377   0.00533   0.00910   2.55616
   D18        1.26687   0.00021   0.00386   0.01776   0.02162   1.28849
   D19       -2.84574  -0.00015   0.00378   0.01488   0.01866  -2.82708
   D20       -0.71991  -0.00002   0.00359   0.01609   0.01968  -0.70023
   D21       -0.09309   0.00011   0.00027   0.00854   0.00881  -0.08428
   D22        3.06335   0.00007   0.00131   0.00763   0.00895   3.07230
   D23       -3.13040   0.00016   0.00039  -0.00037   0.00001  -3.13039
   D24        0.02603   0.00011   0.00143  -0.00128   0.00015   0.02618
   D25       -3.06419  -0.00024  -0.00361  -0.00731  -0.01092  -3.07512
   D26        0.08423   0.00010   0.00108  -0.00907  -0.00799   0.07623
   D27       -0.02564  -0.00029  -0.00373   0.00154  -0.00219  -0.02784
   D28        3.12278   0.00004   0.00096  -0.00022   0.00073   3.12351
   D29        0.00439  -0.00026  -0.00327   0.00020  -0.00307   0.00132
   D30       -3.13205  -0.00019  -0.00182  -0.00143  -0.00325  -3.13530
   D31        0.01315   0.00033   0.00433  -0.00108   0.00325   0.01640
   D32       -3.13566  -0.00002  -0.00062   0.00077   0.00015  -3.13551
   D33       -3.10168  -0.00003   0.00118  -0.00266  -0.00148  -3.10317
   D34        0.02240   0.00002  -0.00004  -0.00160  -0.00164   0.02076
   D35       -0.04000  -0.00004  -0.00048   0.00139   0.00091  -0.03908
   D36        3.04741   0.00015  -0.00001   0.00039   0.00038   3.04778
   D37        3.11655  -0.00003  -0.00178  -0.00009  -0.00187   3.11468
   D38       -0.02961  -0.00004   0.00059   0.00043   0.00102  -0.02859
   D39        0.05080   0.00002  -0.00386  -0.00221  -0.00608   0.04472
   D40       -3.09536   0.00002  -0.00149  -0.00169  -0.00319  -3.09855
   D41        0.04697   0.00005   0.00020  -0.00090  -0.00071   0.04626
   D42       -3.04087  -0.00014  -0.00027   0.00012  -0.00015  -3.04102
   D43        3.11048  -0.00002   0.00239   0.00123   0.00361   3.11409
   D44        0.02264  -0.00021   0.00193   0.00225   0.00417   0.02681
   D45        0.19052  -0.00014   0.00006   0.00301   0.00307   0.19359
   D46       -3.00135   0.00003   0.00051   0.00207   0.00257  -2.99878
   D47        2.55874  -0.00005  -0.00177   0.00703   0.00527   2.56401
   D48       -0.63312   0.00011  -0.00132   0.00609   0.00477  -0.62835
   D49        1.61437   0.00034  -0.00142  -0.01555  -0.01688   1.59749
   D50       -0.52509  -0.00008  -0.00177  -0.01901  -0.02080  -0.54589
   D51       -2.64509  -0.00012   0.00044  -0.01779  -0.01735  -2.66244
   D52       -1.75980   0.00025  -0.00068  -0.00123  -0.00195  -1.76174
   D53       -2.60885   0.00014  -0.00145  -0.01470  -0.01604  -2.62489
   D54        1.53488  -0.00028  -0.00180  -0.01817  -0.01996   1.51492
   D55       -0.58512  -0.00032   0.00041  -0.01695  -0.01651  -0.60163
   D56        0.30017   0.00005  -0.00072  -0.00038  -0.00111   0.29906
   D57       -0.48234   0.00010  -0.00131  -0.01615  -0.01736  -0.49970
   D58       -2.62180  -0.00033  -0.00166  -0.01961  -0.02128  -2.64309
   D59        1.54138  -0.00037   0.00055  -0.01839  -0.01783   1.52355
   D60        2.42668   0.00001  -0.00057  -0.00183  -0.00243   2.42425
   D61       -2.83189   0.00023   0.00111   0.00068   0.00180  -2.83009
   D62        1.50256   0.00020  -0.00001   0.00195   0.00201   1.50457
   D63        1.35898   0.00016   0.00190   0.00139   0.00329   1.36228
   D64       -0.75032   0.00028   0.00075   0.00104   0.00174  -0.74857
   D65        1.42106  -0.00009   0.00115   0.00031   0.00148   1.42254
   D66       -0.52767  -0.00012   0.00003   0.00158   0.00169  -0.52598
   D67       -0.67125  -0.00016   0.00194   0.00102   0.00298  -0.66827
   D68       -2.78055  -0.00004   0.00080   0.00066   0.00143  -2.77912
   D69       -0.70646   0.00004   0.00045   0.00186   0.00232  -0.70414
   D70       -2.65519   0.00002  -0.00067   0.00314   0.00253  -2.65266
   D71       -2.79877  -0.00003   0.00124   0.00257   0.00382  -2.79495
   D72        1.37511   0.00010   0.00010   0.00222   0.00227   1.37738
   D73       -0.01981   0.00009   0.00109   0.00072   0.00181  -0.01800
   D74        3.11729   0.00003  -0.00017   0.00214   0.00197   3.11925
   D75        3.13595   0.00004   0.00208  -0.00014   0.00194   3.13789
   D76       -0.01014  -0.00001   0.00083   0.00127   0.00210  -0.00804
   D77        0.00167  -0.00006   0.00013   0.00173   0.00185   0.00353
   D78       -3.13475  -0.00006  -0.00257   0.00115  -0.00142  -3.13616
   D79       -3.13439   0.00001   0.00168  -0.00002   0.00166  -3.13273
   D80        0.01238   0.00001  -0.00102  -0.00059  -0.00161   0.01077
   D81       -2.77776   0.00001  -0.00065  -0.00295  -0.00369  -2.78145
   D82       -0.62495   0.00010   0.00015   0.00086   0.00110  -0.62385
   D83        1.48669  -0.00002  -0.00091  -0.00246  -0.00331   1.48338
   D84        0.27950  -0.00010   0.00037  -0.00353  -0.00308   0.27642
   D85        0.41085  -0.00019   0.00299  -0.02183  -0.01892   0.39192
   D86       -0.40731  -0.00017   0.00117   0.00007   0.00127  -0.40604
   D87       -2.45833   0.00001   0.00096  -0.00869  -0.00770  -2.46602
   D88        1.85837  -0.00041   0.00208  -0.01435  -0.01225   1.84612
   D89       -0.58146  -0.00033   0.00026  -0.01646  -0.01622  -0.59768
   D90        0.92065   0.00003  -0.00089  -0.01122  -0.01203   0.90862
   D91       -2.36530  -0.00005   0.00094  -0.01217  -0.01116  -2.37646
   D92        2.23446  -0.00001   0.00147  -0.00634  -0.00475   2.22971
   D93       -1.69367  -0.00012   0.00051  -0.00020   0.00030  -1.69337
   D94        0.36077   0.00017  -0.00066   0.00036  -0.00030   0.36047
   D95        0.25427   0.00010   0.00054  -0.00113  -0.00057   0.25370
   D96        2.48261  -0.00021   0.00098   0.00039   0.00136   2.48397
         Item               Value     Threshold  Converged?
 Maximum Force            0.000973     0.000450     NO 
 RMS     Force            0.000253     0.000300     YES
 Maximum Displacement     0.061046     0.001800     NO 
 RMS     Displacement     0.016892     0.001200     NO 
 Predicted change in Energy=-4.842354D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.406665    1.387406    0.237833
      2          8           0        2.553169   -0.764489    2.482925
      3          8           0        3.889374   -1.546377   -1.225636
      4          8           0       -3.969182   -0.579804    1.410646
      5          7           0        0.030888    1.430201    0.014594
      6          7           0       -1.743947    1.619476    1.480960
      7          7           0       -0.626414   -0.723894   -1.096536
      8          7           0       -2.739736   -1.590627   -0.219305
      9          7           0       -1.604564   -2.666561   -2.052497
     10          6           0        2.826266    0.018898    0.194105
     11          6           0        1.301241    1.712445   -0.593598
     12          6           0       -0.790223    0.314205   -0.198481
     13          6           0       -1.894594    0.459953    0.713220
     14          6           0        3.483635   -0.264491    1.548790
     15          6           0        3.827972   -0.155074   -0.953047
     16          6           0       -0.593461    2.167191    1.057854
     17          6           0       -2.945667   -0.536966    0.713979
     18          6           0       -1.631363   -1.635005   -1.087283
     19          1           0        1.949872   -0.668506    0.041859
     20          1           0        1.363421    1.171271   -1.580803
     21          1           0        1.392740    2.833414   -0.721626
     22          1           0        3.970545    0.666316    1.946356
     23          1           0        4.245815   -1.079378    1.428211
     24          1           0        4.845424    0.225181   -0.665378
     25          1           0        3.475032    0.399678   -1.863654
     26          1           0       -0.145753    3.091767    1.439391
     27          1           0       -3.453780   -2.282930   -0.284895
     28          1           0        1.910458   -0.063113    2.649504
     29          1           0        4.534702   -1.659859   -1.932983
     30          1           0       -0.748115   -2.740715   -2.559873
     31          1           0       -1.978319   -3.541312   -1.757634
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.113286   0.000000
     3  O    3.598229   4.018733   0.000000
     4  O    6.774720   6.612484   8.345127   0.000000
     5  N    2.386626   4.155866   5.028528   4.689312   0.000000
     6  N    4.338987   5.015220   7.005897   3.129449   2.309999
     7  N    3.929084   4.787895   4.591893   4.181007   2.511331
     8  N    5.963481   5.999949   6.705203   2.278166   4.105663
     9  N    6.145748   6.440083   5.667615   4.683944   4.871451
    10  C    1.432059   2.434537   2.365575   6.929396   3.136581
    11  C    1.420877   4.143371   4.209255   6.086769   1.436438
    12  C    3.400327   4.419478   5.139594   3.673462   1.401810
    13  C    4.425720   4.941023   6.421745   2.423100   2.266482
    14  C    2.367960   1.410097   3.083066   7.460763   4.140918
    15  C    2.411960   3.715159   1.419083   8.158618   4.226969
    16  C    3.206439   4.530656   6.253056   4.366456   1.421744
    17  C    5.707660   5.780842   7.176266   1.238855   3.635763
    18  C    5.215033   5.569065   5.523181   3.580293   3.656870
    19  H    2.115146   2.516343   2.477674   6.075907   2.843909
    20  H    2.107727   4.655808   3.727223   6.360164   2.094751
    21  H    2.009862   4.955870   5.066534   6.704241   2.089417
    22  H    2.425849   2.084242   3.868350   8.054754   4.453776
    23  H    3.299166   2.019066   2.718095   8.230191   5.105086
    24  H    2.848526   4.018170   2.089578   9.091488   5.009410
    25  H    2.556025   4.593241   2.089468   8.191260   4.056097
    26  H    3.295971   4.821188   6.700522   5.300931   2.195917
    27  H    6.934654   6.786009   7.439718   2.457872   5.100975
    28  H    2.857688   0.965792   4.597052   6.030913   3.564480
    29  H    4.304278   4.922235   0.964192   9.201218   5.798782
    30  H    5.900948   6.343008   4.971211   5.550660   4.962990
    31  H    6.892187   6.799078   6.220338   4.772008   5.647446
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658381   0.000000
     8  N    3.766598   2.446812   0.000000
     9  N    5.556516   2.375835   2.409739   0.000000
    10  C    5.010459   3.760119   5.808774   5.647226   0.000000
    11  C    3.685866   3.147149   5.232578   5.454153   2.411282
    12  C    2.331062   1.382384   2.725696   3.603539   3.649701
    13  C    1.398790   2.506989   2.405981   4.184304   4.769752
    14  C    5.557117   4.909308   6.604176   6.680492   1.532192
    15  C    6.334011   4.492850   6.762689   6.085129   1.532853
    16  C    1.342620   3.605670   4.512076   5.836246   4.129862
    17  C    2.585080   2.948193   1.422543   3.739936   5.821895
    18  C    4.147312   1.356514   1.408491   1.412963   4.924206
    19  H    4.577136   2.817138   4.786537   4.583946   1.124175
    20  H    4.385319   2.790270   5.130073   4.874462   2.572583
    21  H    4.020427   4.107551   6.074686   6.403496   3.288626
    22  H    5.812102   5.685412   7.403496   7.627630   2.190641
    23  H    6.569920   5.499030   7.195387   6.990093   2.178152
    24  H    7.068991   5.570247   7.812220   7.203375   2.204146
    25  H    6.317602   4.321197   6.729676   5.936310   2.190951
    26  H    2.173383   4.606651   5.604002   6.890556   4.452658
    27  H    4.612000   3.329167   0.996717   2.586734   6.705731
    28  H    4.189425   4.572217   5.673418   6.422004   2.621910
    29  H    7.863236   5.311572   7.473883   6.222404   3.203355
    30  H    6.027544   2.494741   3.281389   0.998215   5.289240
    31  H    6.097308   3.194142   2.598342   0.995905   6.290343
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546647   0.000000
    13  C    3.672856   1.439472   0.000000
    14  C    3.641559   4.653354   5.490751   0.000000
    15  C    3.162467   4.702904   5.991866   2.527791   0.000000
    16  C    2.554209   2.247365   2.174024   4.772505   5.383837
    17  C    4.980546   2.490586   1.448656   6.488997   6.986200
    18  C    4.477646   2.301500   2.774879   5.915268   5.657963
    19  H    2.548227   2.920891   4.062520   2.187806   2.186483
    20  H    1.127524   2.698806   4.047614   4.043646   2.868324
    21  H    1.131960   3.374228   4.301007   4.373059   3.861990
    22  H    3.830266   5.233471   5.996921   1.123184   3.016877
    23  H    4.533487   5.472648   6.370665   1.122274   2.588304
    24  H    3.844261   5.655654   6.883567   2.645144   1.123635
    25  H    2.839325   4.579575   5.956240   3.476488   1.123175
    26  H    2.851205   3.288285   3.242255   4.944582   5.661822
    27  H    6.218404   3.721171   3.309184   7.454141   7.615648
    28  H    3.747194   3.942977   4.301304   1.930547   4.082118
    29  H    4.860212   5.938034   7.268552   3.895451   1.929798
    30  H    5.281736   3.861409   4.719304   6.396914   5.496181
    31  H    6.301782   4.325221   4.703430   7.176555   6.769563
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600499   0.000000
    18  C    4.487265   2.485484   0.000000
    19  H    3.942330   4.943213   3.877413   0.000000
    20  H    3.432748   5.172266   4.133700   2.522249   0.000000
    21  H    2.748708   5.678221   5.407926   3.627223   1.871300
    22  H    4.885919   7.127456   6.773509   3.080905   4.415080
    23  H    5.839175   7.247189   6.416981   2.713326   4.735798
    24  H    6.026806   7.948874   6.751819   3.111765   3.722558
    25  H    5.311492   6.981896   5.551392   2.664228   2.265891
    26  H    1.095835   4.640415   5.561789   4.525969   3.884262
    27  H    5.457836   2.074685   2.094001   5.649123   6.067644
    28  H    3.711767   5.249071   5.383208   2.677287   4.440547
    29  H    7.063248   8.013939   6.223840   3.400607   4.265718
    30  H    6.099132   4.517062   2.042362   4.282779   4.552010
    31  H    6.513970   4.008831   2.050306   5.188630   5.779873
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.296454   0.000000
    23  H    5.298281   1.841656   0.000000
    24  H    4.327478   2.789475   2.538606   0.000000
    25  H    3.400476   3.851339   3.690270   1.828740   0.000000
    26  H    2.665277   4.804553   6.056769   6.128557   5.591738
    27  H    7.060911   8.294404   7.979162   8.678258   7.595874
    28  H    4.474641   2.295744   2.824578   4.436843   4.799027
    29  H    5.615052   4.558359   3.423162   2.292759   2.317197
    30  H    6.247665   7.360688   6.603347   6.608580   5.308650
    31  H    7.285223   8.173901   7.412865   7.870385   6.729167
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.542444   0.000000
    28  H    3.955457   6.504870   0.000000
    29  H    7.473789   8.180480   5.516833   0.000000
    30  H    7.097521   3.564508   6.432354   5.428573   0.000000
    31  H    7.587952   2.435050   6.829592   6.781597   1.672706
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.276138   -1.121767   -0.680445
      2          8           0       -2.188314   -0.815146    2.416460
      3          8           0       -3.494010    2.178723    0.075068
      4          8           0        4.272366   -0.728112    1.010404
      5          7           0        0.081729   -1.174371   -1.046065
      6          7           0        1.850141   -2.346707   -0.132585
      7          7           0        0.925003    1.156127   -0.640544
      8          7           0        3.122402    1.152672    0.435708
      9          7           0        2.069724    3.203884   -0.265177
     10          6           0       -2.564902    0.004724    0.155274
     11          6           0       -1.217651   -0.935306   -1.609815
     12          6           0        1.001838   -0.222969   -0.584213
     13          6           0        2.099555   -0.973899   -0.033577
     14          6           0       -3.174328   -0.567540    1.439301
     15          6           0       -3.560902    0.916556   -0.570113
     16          6           0        0.647432   -2.437912   -0.722333
     17          6           0        3.240165   -0.263181    0.507250
     18          6           0        2.011694    1.797445   -0.142601
     19          1           0       -1.629508    0.579218    0.397683
     20          1           0       -1.241538    0.103046   -2.048637
     21          1           0       -1.416519   -1.727936   -2.393092
     22          1           0       -3.741774   -1.510102    1.213189
     23          1           0       -3.857520    0.195579    1.897990
     24          1           0       -4.605833    0.508186   -0.507592
     25          1           0       -3.274251    1.021852   -1.650977
     26          1           0        0.119384   -3.368275   -0.959915
     27          1           0        3.897812    1.688157    0.760422
     28          1           0       -1.612688   -1.509917    2.071928
     29          1           0       -4.135106    2.747661   -0.366488
     30          1           0        1.217427    3.632336   -0.559207
     31          1           0        2.528489    3.681867    0.478391
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6025526      0.2705588      0.2271354
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.2386510136 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143289852032     A.U. after   12 cycles
             Convg  =    0.6398D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000515786   -0.000482715    0.000082450
      2        8          -0.000711820    0.000310883   -0.000112529
      3        8          -0.000160660    0.000830725    0.000020758
      4        8           0.000350871   -0.000129434   -0.000078690
      5        7          -0.000989699   -0.000147981    0.000760781
      6        7          -0.000058273   -0.000307933   -0.000557306
      7        7           0.000123871    0.000545081    0.000581959
      8        7           0.000779520   -0.000289362    0.000007795
      9        7           0.000247614   -0.000105835    0.000376992
     10        6          -0.000233921    0.000622724    0.000178581
     11        6          -0.000148222    0.000878952   -0.001381665
     12        6           0.000266508   -0.000357247   -0.000697155
     13        6          -0.000274280    0.000244087    0.000704598
     14        6           0.001126573    0.000709692    0.001269854
     15        6           0.001186273   -0.001432725   -0.000363369
     16        6           0.000554177   -0.000216597    0.000004534
     17        6          -0.000393830    0.000687423    0.000248890
     18        6          -0.000463850   -0.000231558   -0.000807513
     19        1           0.000069767   -0.000410752   -0.000038669
     20        1          -0.000023558    0.000320057    0.000328255
     21        1          -0.000014006   -0.000523449   -0.000083098
     22        1           0.000479839   -0.000009514   -0.001058210
     23        1          -0.000213483   -0.001112844    0.000026969
     24        1          -0.001568879    0.000445174    0.000447534
     25        1          -0.000096711    0.000225635    0.000426194
     26        1          -0.000112846   -0.000051940   -0.000010081
     27        1          -0.000356522    0.000002917   -0.000087958
     28        1           0.000106574   -0.000329097   -0.000212600
     29        1           0.000133574    0.000179276   -0.000002973
     30        1          -0.000136854    0.000057694    0.000030692
     31        1           0.000016467    0.000078665   -0.000005021
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001568879 RMS     0.000526343

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000994817 RMS     0.000233530
 Search for a local minimum.
 Step number  30 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   26   27   28   29   30
 DE= -6.90D-05 DEPred=-4.84D-05 R= 1.43D+00
 SS=  1.41D+00  RLast= 9.51D-02 DXNew= 3.5676D+00 2.8543D-01
 Trust test= 1.43D+00 RLast= 9.51D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00165   0.00258   0.00328   0.00616   0.00826
     Eigenvalues ---    0.01291   0.01375   0.01440   0.01590   0.01628
     Eigenvalues ---    0.01896   0.01919   0.01971   0.02036   0.02133
     Eigenvalues ---    0.02215   0.02267   0.02360   0.02415   0.03367
     Eigenvalues ---    0.03826   0.03905   0.04059   0.04309   0.05017
     Eigenvalues ---    0.05170   0.05392   0.06465   0.06741   0.07324
     Eigenvalues ---    0.07809   0.08184   0.08530   0.10565   0.11178
     Eigenvalues ---    0.12252   0.12604   0.13834   0.14607   0.15381
     Eigenvalues ---    0.15986   0.16018   0.16280   0.16559   0.17181
     Eigenvalues ---    0.21282   0.23014   0.23827   0.24200   0.24435
     Eigenvalues ---    0.25005   0.25099   0.25248   0.25953   0.26596
     Eigenvalues ---    0.27718   0.29921   0.30962   0.31498   0.33995
     Eigenvalues ---    0.34317   0.34537   0.34967   0.35474   0.35944
     Eigenvalues ---    0.38393   0.40010   0.42370   0.43313   0.43786
     Eigenvalues ---    0.44529   0.45203   0.45303   0.45527   0.47290
     Eigenvalues ---    0.49629   0.50322   0.52521   0.52961   0.53014
     Eigenvalues ---    0.53375   0.56350   0.57952   0.61085   0.67562
     Eigenvalues ---    0.87239   0.980641000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-2.69288210D-05.
 DIIS coeffs:      2.48452     -1.20889     -0.17376     -0.23179      0.12992
 Iteration  1 RMS(Cart)=  0.03626595 RMS(Int)=  0.00184722
 Iteration  2 RMS(Cart)=  0.00196641 RMS(Int)=  0.00048822
 Iteration  3 RMS(Cart)=  0.00002061 RMS(Int)=  0.00048801
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00048801
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70620  -0.00001  -0.00003  -0.00125  -0.00128   2.70492
    R2        2.68507   0.00098  -0.00024   0.00062   0.00038   2.68545
    R3        2.66470   0.00019  -0.00097  -0.00092  -0.00189   2.66280
    R4        1.82508  -0.00035  -0.00055  -0.00007  -0.00061   1.82447
    R5        2.68168  -0.00099   0.00144  -0.00060   0.00084   2.68252
    R6        1.82206   0.00007  -0.00041   0.00008  -0.00032   1.82174
    R7        2.34110  -0.00033   0.00020  -0.00005   0.00016   2.34125
    R8        2.71448   0.00064  -0.00083   0.00067  -0.00017   2.71431
    R9        2.64904  -0.00018  -0.00074   0.00004  -0.00069   2.64835
   R10        2.68671  -0.00041   0.00040  -0.00031   0.00009   2.68680
   R11        2.64333  -0.00052   0.00019  -0.00024  -0.00007   2.64326
   R12        2.53718  -0.00004  -0.00066   0.00041  -0.00025   2.53693
   R13        2.61233  -0.00050   0.00000   0.00007   0.00007   2.61240
   R14        2.56344   0.00022   0.00040  -0.00011   0.00029   2.56373
   R15        2.68822   0.00042   0.00054  -0.00046   0.00008   2.68829
   R16        2.66166  -0.00006  -0.00007   0.00007   0.00000   2.66166
   R17        1.88352   0.00026  -0.00032  -0.00005  -0.00037   1.88315
   R18        2.67011  -0.00029   0.00100  -0.00159  -0.00059   2.66952
   R19        1.88635  -0.00014  -0.00030  -0.00048  -0.00079   1.88557
   R20        1.88199  -0.00008  -0.00034  -0.00050  -0.00084   1.88115
   R21        2.89542   0.00048  -0.00116  -0.00063  -0.00227   2.89315
   R22        2.89667   0.00005   0.00111  -0.00127   0.00093   2.89761
   R23        2.12438   0.00020   0.00075   0.00027   0.00102   2.12540
   R24        2.13071  -0.00044   0.00019  -0.00002   0.00017   2.13088
   R25        2.13909  -0.00051   0.00145  -0.00067   0.00078   2.13987
   R26        2.72021   0.00025   0.00016   0.00016   0.00031   2.72052
   R27        2.73756  -0.00030  -0.00118   0.00061  -0.00057   2.73699
   R28        2.12251  -0.00001   0.00173  -0.00106   0.00149   2.12400
   R29        2.12079   0.00066   0.00238   0.00131   0.00370   2.12449
   R30        4.99860  -0.00039  -0.01685  -0.01145  -0.02839   4.97021
   R31        5.70107  -0.00034  -0.05091  -0.03638  -0.08807   5.61300
   R32        2.12336  -0.00078   0.00347  -0.00136   0.00270   2.12607
   R33        2.12249  -0.00020  -0.00106   0.00030  -0.00076   2.12173
   R34        2.07083  -0.00009  -0.00006   0.00002  -0.00004   2.07079
    A1        2.01384   0.00066   0.00020   0.00067   0.00086   2.01471
    A2        1.87117   0.00002   0.00077  -0.00024   0.00053   1.87170
    A3        1.86009  -0.00036  -0.00059  -0.00008  -0.00067   1.85942
    A4        2.22697  -0.00005   0.00146   0.00010   0.00149   2.22847
    A5        2.21081  -0.00010  -0.00020   0.00032   0.00005   2.21085
    A6        1.84106   0.00015  -0.00017   0.00015  -0.00005   1.84101
    A7        1.83122   0.00012  -0.00011  -0.00005  -0.00017   1.83104
    A8        1.99562   0.00011  -0.00016  -0.00001  -0.00017   1.99545
    A9        2.14308   0.00013  -0.00039  -0.00007  -0.00047   2.14261
   A10        2.04197  -0.00018  -0.00008   0.00003  -0.00005   2.04192
   A11        2.09591   0.00004   0.00094  -0.00016   0.00078   2.09669
   A12        2.00173   0.00001   0.00061   0.00073   0.00133   2.00307
   A13        2.01737  -0.00002   0.00077   0.00137   0.00213   2.01950
   A14        1.99022   0.00003   0.00087   0.00150   0.00236   1.99258
   A15        1.84987   0.00030   0.00179  -0.00087   0.00065   1.85051
   A16        1.89947  -0.00031   0.00293   0.00307   0.00665   1.90612
   A17        1.93912   0.00007  -0.00051  -0.00054  -0.00117   1.93795
   A18        1.93940  -0.00005  -0.00739  -0.00303  -0.01091   1.92849
   A19        1.91890  -0.00008   0.00193   0.00054   0.00302   1.92192
   A20        1.91633   0.00007   0.00118   0.00076   0.00162   1.91795
   A21        1.97722  -0.00050  -0.00087   0.00080  -0.00007   1.97715
   A22        1.93867   0.00021  -0.00153   0.00127  -0.00027   1.93840
   A23        1.80270   0.00011   0.00115  -0.00190  -0.00075   1.80195
   A24        1.90199   0.00016  -0.00039   0.00118   0.00079   1.90278
   A25        1.89015   0.00016   0.00064  -0.00088  -0.00024   1.88991
   A26        1.95177  -0.00015   0.00117  -0.00071   0.00047   1.95224
   A27        2.24872  -0.00001   0.00002   0.00005   0.00006   2.24878
   A28        1.84680  -0.00016   0.00019  -0.00011   0.00008   1.84689
   A29        2.18757   0.00018  -0.00021   0.00006  -0.00016   2.18741
   A30        1.92723  -0.00003  -0.00012   0.00009  -0.00005   1.92718
   A31        2.27616   0.00012  -0.00033   0.00025  -0.00008   2.27607
   A32        2.07979  -0.00008   0.00046  -0.00033   0.00013   2.07992
   A33        1.94786  -0.00007   0.00780  -0.00011   0.01029   1.95815
   A34        1.92348   0.00052   0.00316   0.00306   0.00599   1.92948
   A35        1.83573  -0.00035  -0.00088  -0.00283  -0.00554   1.83019
   A36        2.85737  -0.00027   0.02672   0.01729   0.04426   2.90163
   A37        1.92375  -0.00032  -0.00500   0.00134  -0.00353   1.92022
   A38        1.90782  -0.00002  -0.00383  -0.00255  -0.00748   1.90034
   A39        0.98429  -0.00018   0.00612   0.00269   0.00950   0.99379
   A40        1.92341   0.00024  -0.00112   0.00088   0.00002   1.92344
   A41        1.49041  -0.00029  -0.03049  -0.02306  -0.05328   1.43713
   A42        1.26069   0.00031   0.01014   0.01656   0.02631   1.28700
   A43        1.85803   0.00027   0.00030  -0.00087  -0.00046   1.85758
   A44        2.03700   0.00022  -0.00084   0.00054  -0.00084   2.03616
   A45        1.91961   0.00002  -0.00285   0.00065  -0.00274   1.91687
   A46        1.91995   0.00002  -0.00089  -0.00025  -0.00121   1.91874
   A47        0.76807   0.00010   0.01384   0.01152   0.02549   0.79356
   A48        1.94092  -0.00020   0.00024   0.00042   0.00100   1.94192
   A49        1.92339  -0.00023   0.00166   0.00051   0.00192   1.92532
   A50        1.17994  -0.00030  -0.01345  -0.01099  -0.02426   1.15569
   A51        2.29101  -0.00019   0.00654   0.00317   0.00976   2.30077
   A52        1.90176   0.00012   0.00145  -0.00047   0.00139   1.90315
   A53        1.97804  -0.00007   0.00019  -0.00002   0.00017   1.97821
   A54        2.10997   0.00011  -0.00109   0.00041  -0.00069   2.10928
   A55        2.19513  -0.00004   0.00087  -0.00036   0.00049   2.19562
   A56        2.05209  -0.00003  -0.00086   0.00013  -0.00073   2.05136
   A57        2.24404   0.00009   0.00075  -0.00033   0.00043   2.24447
   A58        1.98706  -0.00007   0.00011   0.00020   0.00030   1.98735
   A59        2.17246  -0.00027   0.00024   0.00011   0.00035   2.17281
   A60        2.06195   0.00017  -0.00121  -0.00009  -0.00130   2.06065
   A61        2.04755   0.00010   0.00101   0.00005   0.00106   2.04861
   A62        0.94431   0.00032   0.01752   0.01322   0.03068   0.97500
   A63        1.25085   0.00038   0.00131   0.00190   0.00301   1.25386
    D1       -2.67426  -0.00002  -0.02289  -0.01621  -0.03937  -2.71363
    D2        1.52175   0.00004  -0.01669  -0.01376  -0.03033   1.49142
    D3       -0.59029   0.00011  -0.01975  -0.01638  -0.03599  -0.62628
    D4        1.46796  -0.00001   0.00425   0.00333   0.00759   1.47555
    D5       -0.67955   0.00000   0.00659   0.00021   0.00680  -0.67275
    D6       -2.77448   0.00001   0.00529   0.00152   0.00682  -2.76767
    D7       -1.13330  -0.00003  -0.00849   0.01413   0.00415  -1.12915
    D8        1.01024  -0.00011  -0.00727   0.01793   0.01116   1.02140
    D9        3.08303   0.00024  -0.00748   0.01893   0.01108   3.09411
   D10       -1.82955   0.00026   0.01374   0.06144   0.07654  -1.75301
   D11       -3.11871  -0.00003   0.00997   0.00925   0.01905  -3.09967
   D12       -2.31069   0.00019   0.02567   0.02177   0.04749  -2.26320
   D13       -1.01414  -0.00010   0.00885   0.00960   0.01845  -0.99569
   D14        1.08071   0.00007   0.00829   0.00928   0.01768   1.09839
   D15       -1.73831  -0.00005   0.01280  -0.00961   0.00318  -1.73513
   D16        0.42931  -0.00001   0.00989  -0.00651   0.00338   0.43269
   D17        2.55616   0.00000   0.01148  -0.00719   0.00428   2.56044
   D18        1.28849  -0.00007   0.02695  -0.00212   0.02483   1.31331
   D19       -2.82708  -0.00004   0.02404   0.00098   0.02503  -2.80205
   D20       -0.70023  -0.00003   0.02563   0.00030   0.02593  -0.67430
   D21       -0.08428   0.00006   0.01125   0.00521   0.01646  -0.06781
   D22        3.07230   0.00000   0.01192   0.00538   0.01731   3.08960
   D23       -3.13039   0.00009  -0.00049  -0.00104  -0.00153  -3.13192
   D24        0.02618   0.00004   0.00018  -0.00086  -0.00068   0.02550
   D25       -3.07512  -0.00007  -0.01607  -0.00367  -0.01973  -3.09484
   D26        0.07623   0.00004  -0.01024  -0.00654  -0.01677   0.05947
   D27       -0.02784  -0.00010  -0.00435   0.00248  -0.00187  -0.02971
   D28        3.12351   0.00002   0.00148  -0.00038   0.00109   3.12460
   D29        0.00132  -0.00009  -0.00628   0.00233  -0.00396  -0.00264
   D30       -3.13530  -0.00007  -0.00541   0.00160  -0.00381  -3.13911
   D31        0.01640   0.00011   0.00657  -0.00297   0.00360   0.02000
   D32       -3.13551  -0.00001   0.00039   0.00007   0.00046  -3.13505
   D33       -3.10317  -0.00004  -0.00294  -0.00023  -0.00316  -3.10633
   D34        0.02076   0.00002  -0.00372  -0.00043  -0.00416   0.01660
   D35       -0.03908  -0.00003   0.00165  -0.00026   0.00140  -0.03769
   D36        3.04778   0.00017   0.00286   0.00114   0.00400   3.05179
   D37        3.11468   0.00004  -0.00222   0.00066  -0.00156   3.11312
   D38       -0.02859  -0.00009  -0.00059  -0.00188  -0.00247  -0.03107
   D39        0.04472   0.00013  -0.00999   0.00397  -0.00600   0.03872
   D40       -3.09855   0.00000  -0.00835   0.00143  -0.00691  -3.10546
   D41        0.04626   0.00007   0.00041   0.00152   0.00193   0.04819
   D42       -3.04102  -0.00013  -0.00072   0.00013  -0.00059  -3.04161
   D43        3.11409  -0.00003   0.00834  -0.00189   0.00647   3.12055
   D44        0.02681  -0.00023   0.00721  -0.00327   0.00394   0.03075
   D45        0.19359  -0.00013   0.00501   0.00662   0.01163   0.20522
   D46       -2.99878   0.00004   0.00612   0.00792   0.01403  -2.98475
   D47        2.56401  -0.00009   0.00801   0.01144   0.01945   2.58347
   D48       -0.62835   0.00008   0.00912   0.01274   0.02186  -0.60650
   D49        1.59749   0.00037  -0.02890  -0.02958  -0.05693   1.54056
   D50       -0.54589  -0.00003  -0.03482  -0.03436  -0.06930  -0.61519
   D51       -2.66244  -0.00011  -0.02774  -0.03466  -0.06235  -2.72479
   D52       -1.76174   0.00022  -0.00148  -0.00358  -0.00571  -1.76746
   D53       -2.62489   0.00015  -0.02825  -0.02802  -0.05438  -2.67927
   D54        1.51492  -0.00024  -0.03417  -0.03280  -0.06675   1.44817
   D55       -0.60163  -0.00033  -0.02709  -0.03310  -0.05980  -0.66144
   D56        0.29906   0.00000  -0.00083  -0.00202  -0.00317   0.29590
   D57       -0.49970   0.00015  -0.03037  -0.02871  -0.05755  -0.55725
   D58       -2.64309  -0.00025  -0.03629  -0.03349  -0.06992  -2.71300
   D59        1.52355  -0.00033  -0.02921  -0.03379  -0.06297   1.46058
   D60        2.42425   0.00000  -0.00295  -0.00272  -0.00634   2.41791
   D61       -2.83009   0.00015  -0.00066   0.00449   0.00379  -2.82630
   D62        1.50457   0.00012   0.00227   0.00391   0.00662   1.51119
   D63        1.36228   0.00008   0.00249   0.00400   0.00684   1.36912
   D64       -0.74857   0.00021  -0.00066   0.00396   0.00312  -0.74545
   D65        1.42254   0.00000  -0.00037   0.00544   0.00530   1.42785
   D66       -0.52598  -0.00003   0.00256   0.00486   0.00813  -0.51785
   D67       -0.66827  -0.00007   0.00278   0.00494   0.00835  -0.65992
   D68       -2.77912   0.00006  -0.00037   0.00491   0.00463  -2.77449
   D69       -0.70414   0.00009   0.00130   0.00625   0.00763  -0.69651
   D70       -2.65266   0.00006   0.00423   0.00568   0.01046  -2.64220
   D71       -2.79495   0.00002   0.00446   0.00576   0.01067  -2.78428
   D72        1.37738   0.00015   0.00130   0.00572   0.00695   1.38434
   D73       -0.01800   0.00003   0.00378  -0.00088   0.00291  -0.01510
   D74        3.11925   0.00002   0.00302  -0.00025   0.00277   3.12202
   D75        3.13789  -0.00002   0.00441  -0.00071   0.00371  -3.14158
   D76       -0.00804  -0.00003   0.00365  -0.00008   0.00358  -0.00446
   D77        0.00353  -0.00011  -0.00035  -0.00091  -0.00126   0.00227
   D78       -3.13616   0.00004  -0.00219   0.00197  -0.00022  -3.13639
   D79       -3.13273  -0.00009   0.00058  -0.00169  -0.00109  -3.13382
   D80        0.01077   0.00006  -0.00125   0.00119  -0.00006   0.01071
   D81       -2.78145   0.00005  -0.00704   0.00021  -0.00946  -2.79091
   D82       -0.62385   0.00011   0.00159   0.00309   0.00532  -0.61852
   D83        1.48338   0.00003  -0.00718   0.00135  -0.00624   1.47715
   D84        0.27642  -0.00013  -0.00564  -0.00670  -0.01193   0.26449
   D85        0.39192  -0.00033  -0.03438  -0.05731  -0.09297   0.29895
   D86       -0.40604  -0.00012   0.00065   0.00250   0.00348  -0.40256
   D87       -2.46602  -0.00003  -0.01444  -0.01636  -0.03058  -2.49660
   D88        1.84612  -0.00033  -0.02271  -0.02242  -0.04428   1.80184
   D89       -0.59768  -0.00024  -0.02966  -0.02581  -0.05506  -0.65274
   D90        0.90862   0.00001  -0.02027  -0.02115  -0.04057   0.86804
   D91       -2.37646  -0.00006  -0.02084  -0.02170  -0.04180  -2.41826
   D92        2.22971  -0.00004  -0.00957  -0.01083  -0.01976   2.20995
   D93       -1.69337  -0.00014   0.00198  -0.00097   0.00070  -1.69267
   D94        0.36047   0.00009   0.00068  -0.00138  -0.00098   0.35949
   D95        0.25370   0.00003  -0.00123  -0.00308  -0.00475   0.24895
   D96        2.48397  -0.00025   0.00391  -0.00077   0.00301   2.48698
         Item               Value     Threshold  Converged?
 Maximum Force            0.000995     0.000450     NO 
 RMS     Force            0.000234     0.000300     YES
 Maximum Displacement     0.195414     0.001800     NO 
 RMS     Displacement     0.037759     0.001200     NO 
 Predicted change in Energy=-1.129359D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.398054    1.377528    0.269827
      2          8           0        2.618831   -0.713855    2.529845
      3          8           0        3.856572   -1.549662   -1.237760
      4          8           0       -4.008545   -0.568033    1.355997
      5          7           0        0.023826    1.425624    0.031271
      6          7           0       -1.781440    1.628183    1.458281
      7          7           0       -0.619135   -0.728929   -1.086755
      8          7           0       -2.749631   -1.589074   -0.244271
      9          7           0       -1.580073   -2.675103   -2.050364
     10          6           0        2.823226    0.012143    0.208118
     11          6           0        1.298384    1.712668   -0.565562
     12          6           0       -0.796710    0.312228   -0.194818
     13          6           0       -1.918919    0.464816    0.693955
     14          6           0        3.520754   -0.273984    1.540605
     15          6           0        3.803438   -0.158879   -0.958540
     16          6           0       -0.619316    2.168669    1.058767
     17          6           0       -2.971582   -0.529872    0.679079
     18          6           0       -1.625730   -1.638484   -1.091763
     19          1           0        1.945511   -0.678388    0.074828
     20          1           0        1.367162    1.182248   -1.558251
     21          1           0        1.392271    2.835315   -0.680090
     22          1           0        4.073954    0.640133    1.889427
     23          1           0        4.235406   -1.130466    1.400595
     24          1           0        4.829268    0.215475   -0.687792
     25          1           0        3.436284    0.399033   -1.861066
     26          1           0       -0.176092    3.093388    1.445103
     27          1           0       -3.460938   -2.283328   -0.315718
     28          1           0        2.012345    0.015699    2.708884
     29          1           0        4.501253   -1.663005   -1.945486
     30          1           0       -0.710821   -2.760341   -2.532795
     31          1           0       -1.975505   -3.543448   -1.766549
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.087119   0.000000
     3  O    3.601185   4.052830   0.000000
     4  O    6.783029   6.732110   8.339739   0.000000
     5  N    2.386667   4.189784   5.015247   4.689305   0.000000
     6  N    4.352404   5.098605   7.011028   3.129508   2.310059
     7  N    3.921850   4.854323   4.552841   4.181032   2.511071
     8  N    5.963529   6.105908   6.680606   2.277772   4.105654
     9  N    6.134542   6.515797   5.611065   4.684071   4.870489
    10  C    1.431382   2.441160   2.365925   6.951786   3.140994
    11  C    1.421080   4.148872   4.199878   6.087486   1.436350
    12  C    3.399599   4.488046   5.119316   3.673660   1.401444
    13  C    4.432739   5.034971   6.414510   2.423142   2.266398
    14  C    2.367028   1.409094   3.075621   7.537300   4.170762
    15  C    2.417547   3.725604   1.419530   8.157915   4.216140
    16  C    3.217585   4.578058   6.255686   4.366321   1.421793
    17  C    5.713024   5.891681   7.165049   1.238938   3.635394
    18  C    5.209712   5.655731   5.484965   3.579834   3.656638
    19  H    2.114145   2.545923   2.476724   6.091335   2.849848
    20  H    2.107782   4.677009   3.709880   6.360390   2.095320
    21  H    2.009747   4.940115   5.060810   6.700541   2.089475
    22  H    2.444482   2.088253   3.823841   8.189689   4.524740
    23  H    3.308251   2.015461   2.698177   8.263235   5.113320
    24  H    2.859755   4.012839   2.089094   9.104828   5.007373
    25  H    2.564386   4.602917   2.088675   8.167630   4.034810
    26  H    3.309331   4.845963   6.709548   5.301098   2.195523
    27  H    6.933434   6.893770   7.411773   2.456979   5.101010
    28  H    2.819991   0.965468   4.628988   6.198562   3.621009
    29  H    4.309977   4.947018   0.964021   9.193227   5.787447
    30  H    5.885724   6.395702   4.899381   5.550126   4.963511
    31  H    6.891361   6.897357   6.186108   4.768296   5.649881
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658434   0.000000
     8  N    3.766539   2.447170   0.000000
     9  N    5.556025   2.374771   2.410249   0.000000
    10  C    5.037603   3.751765   5.815952   5.631259   0.000000
    11  C    3.686244   3.148002   5.233656   5.453686   2.411537
    12  C    2.331130   1.382422   2.726040   3.602896   3.654634
    13  C    1.398755   2.507068   2.405996   4.183921   4.788412
    14  C    5.633673   4.924295   6.650787   6.684226   1.530991
    15  C    6.342355   4.461003   6.745247   6.041991   1.533347
    16  C    1.342486   3.605460   4.511849   5.835399   4.150339
    17  C    2.584723   2.948186   1.422584   3.740077   5.839126
    18  C    4.147058   1.356668   1.408488   1.412649   4.920109
    19  H    4.596126   2.815891   4.793281   4.575267   1.124714
    20  H    4.383152   2.796477   5.133689   4.879296   2.570862
    21  H    4.012760   4.112781   6.076225   6.409149   3.287377
    22  H    5.953803   5.723380   7.488881   7.647272   2.187576
    23  H    6.619358   5.469434   7.190733   6.936484   2.172971
    24  H    7.092449   5.544021   7.803385   7.161823   2.206400
    25  H    6.305038   4.279986   6.695680   5.886424   2.192498
    26  H    2.173509   4.606159   5.603796   6.889480   4.474384
    27  H    4.611692   3.329639   0.996519   2.588462   6.710761
    28  H    4.307775   4.678252   5.828623   6.541890   2.628948
    29  H    7.867006   5.275253   7.448149   6.165863   3.203109
    30  H    6.027773   2.495210   3.281151   0.997800   5.262011
    31  H    6.097783   3.197402   2.595415   0.995460   6.290418
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.547175   0.000000
    13  C    3.673493   1.439637   0.000000
    14  C    3.649884   4.689971   5.554519   0.000000
    15  C    3.151573   4.686851   5.988748   2.517714   0.000000
    16  C    2.554203   2.247069   2.173745   4.831036   5.389597
    17  C    4.981036   2.490562   1.448353   6.554245   6.979995
    18  C    4.478566   2.301535   2.774639   5.939488   5.628752
    19  H    2.558519   2.928106   4.077261   2.189391   2.188522
    20  H    1.127611   2.701523   4.047897   4.044933   2.844945
    21  H    1.132372   3.375366   4.297818   4.373747   3.854407
    22  H    3.857602   5.308009   6.113461   1.123973   2.970272
    23  H    4.535998   5.472558   6.396872   1.124229   2.587681
    24  H    3.837143   5.648363   6.892708   2.630120   1.125066
    25  H    2.823930   4.549961   5.933856   3.468638   1.122773
    26  H    2.850129   3.287759   3.242076   5.001498   5.673745
    27  H    6.219449   3.721510   3.309012   7.498495   7.595898
    28  H    3.756520   4.050951   4.440325   1.929789   4.085154
    29  H    4.853630   5.919019   7.260363   3.878607   1.929613
    30  H    5.283438   3.861889   4.719433   6.378149   5.442832
    31  H    6.307731   4.327370   4.703559   7.199690   6.745693
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599922   0.000000
    18  C    4.486877   2.485201   0.000000
    19  H    3.956288   4.956307   3.877691   0.000000
    20  H    3.430438   5.173171   4.139027   2.542323   0.000000
    21  H    2.741263   5.675829   5.412272   3.636218   1.872011
    22  H    5.005318   7.243854   6.823927   3.092172   4.416684
    23  H    5.879580   7.267872   6.389275   2.684333   4.725488
    24  H    6.045867   7.954693   6.728102   3.113942   3.698449
    25  H    5.301408   6.955281   5.510652   2.670379   2.233022
    26  H    1.095814   4.639996   5.561273   4.539289   3.879977
    27  H    5.457500   2.074536   2.094292   5.653146   6.071627
    28  H    3.779393   5.409001   5.515146   2.724788   4.470519
    29  H    7.065939   8.000975   6.186224   3.403374   4.250640
    30  H    6.099412   4.516875   2.042594   4.265012   4.561991
    31  H    6.515362   4.006858   2.050991   5.193613   5.792152
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.314239   0.000000
    23  H    5.304722   1.843921   0.000000
    24  H    4.321639   2.718987   2.554523   0.000000
    25  H    3.392367   3.811948   3.690039   1.830484   0.000000
    26  H    2.653829   4.927349   6.107719   6.155099   5.589235
    27  H    7.063067   8.377582   7.969224   8.666601   7.560081
    28  H    4.451951   2.304703   2.822643   4.417281   4.801977
    29  H    5.612653   4.493728   3.398607   2.284311   2.322345
    30  H    6.258344   7.349376   6.526347   6.553785   5.256552
    31  H    7.294582   8.213675   7.377581   7.848450   6.696234
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.542154   0.000000
    28  H    3.982282   6.662625   0.000000
    29  H    7.483109   8.150916   5.538580   0.000000
    30  H    7.097587   3.564563   6.526655   5.358619   0.000000
    31  H    7.589479   2.428852   6.971369   6.746590   1.673265
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.268667   -1.125372   -0.667415
      2          8           0       -2.284852   -0.873705    2.409386
      3          8           0       -3.458771    2.198748    0.041396
      4          8           0        4.295113   -0.720166    0.994538
      5          7           0        0.089847   -1.179804   -1.028840
      6          7           0        1.875744   -2.346960   -0.143012
      7          7           0        0.923019    1.153141   -0.618140
      8          7           0        3.127768    1.156597    0.443797
      9          7           0        2.054377    3.205448   -0.233949
     10          6           0       -2.566588    0.010253    0.151399
     11          6           0       -1.208632   -0.946428   -1.596809
     12          6           0        1.008316   -0.225814   -0.570185
     13          6           0        2.116036   -0.973268   -0.034628
     14          6           0       -3.228277   -0.542704    1.416444
     15          6           0       -3.532578    0.934354   -0.599638
     16          6           0        0.666845   -2.441790   -0.719066
     17          6           0        3.255744   -0.258999    0.502598
     18          6           0        2.009062    1.797905   -0.122825
     19          1           0       -1.629673    0.572069    0.418858
     20          1           0       -1.233124    0.087896   -2.045230
     21          1           0       -1.406067   -1.747095   -2.372837
     22          1           0       -3.861596   -1.435349    1.160695
     23          1           0       -3.861693    0.263423    1.877786
     24          1           0       -4.587187    0.544987   -0.555312
     25          1           0       -3.222781    1.031388   -1.674454
     26          1           0        0.142239   -3.373577   -0.958584
     27          1           0        3.899629    1.694564    0.772236
     28          1           0       -1.747261   -1.597224    2.063489
     29          1           0       -4.093727    2.770308   -0.405242
     30          1           0        1.194320    3.631081   -0.507338
     31          1           0        2.529480    3.681489    0.499947
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6022745      0.2695429      0.2256078
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.6173156436 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143413063996     A.U. after   13 cycles
             Convg  =    0.4943D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000893964   -0.000398873   -0.000129961
      2        8          -0.001149060    0.001030622   -0.000493856
      3        8          -0.000342858    0.001071892    0.000190749
      4        8           0.000415045   -0.000070488   -0.000094949
      5        7          -0.000972594   -0.000049643    0.000738296
      6        7           0.000220073   -0.000673638   -0.000075969
      7        7           0.000100377    0.000608093    0.000730398
      8        7           0.000945436   -0.000121876   -0.000005127
      9        7          -0.000057517    0.000266335    0.000505376
     10        6          -0.000791297   -0.000068981    0.000130477
     11        6          -0.000035066    0.000848514   -0.001105775
     12        6           0.000131833   -0.000512933   -0.000889625
     13        6          -0.000322673    0.000434202    0.000477587
     14        6           0.003133122   -0.000408111    0.001500235
     15        6           0.001547209   -0.001451939   -0.000539766
     16        6           0.000494451    0.000271817   -0.000433400
     17        6          -0.000634722    0.000525595    0.000351640
     18        6          -0.000148912   -0.000626318   -0.000834900
     19        1           0.000393283   -0.000041780    0.000039049
     20        1          -0.000168759    0.000347640    0.000424798
     21        1          -0.000063522   -0.000756688   -0.000130783
     22        1          -0.000290555   -0.000623679   -0.000596760
     23        1          -0.000236809   -0.000285683    0.000139369
     24        1          -0.002450879    0.000500569    0.000332278
     25        1          -0.000026495    0.000369613    0.000358657
     26        1          -0.000133272   -0.000078901    0.000067733
     27        1          -0.000471532   -0.000028868   -0.000208825
     28        1          -0.000166192   -0.000111095   -0.000244534
     29        1           0.000157950    0.000092816   -0.000151115
     30        1           0.000009534    0.000045333   -0.000118769
     31        1           0.000020435   -0.000103547    0.000067473
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003133122 RMS     0.000672511

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001235790 RMS     0.000259650
 Search for a local minimum.
 Step number  31 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
 DE= -1.23D-04 DEPred=-1.13D-04 R= 1.09D+00
 SS=  1.41D+00  RLast= 2.99D-01 DXNew= 3.5676D+00 8.9705D-01
 Trust test= 1.09D+00 RLast= 2.99D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00143   0.00257   0.00333   0.00618   0.00816
     Eigenvalues ---    0.01285   0.01371   0.01458   0.01621   0.01641
     Eigenvalues ---    0.01902   0.01935   0.01998   0.02041   0.02125
     Eigenvalues ---    0.02169   0.02255   0.02364   0.02413   0.03372
     Eigenvalues ---    0.03800   0.03921   0.04030   0.04436   0.05013
     Eigenvalues ---    0.05209   0.05372   0.06432   0.06776   0.07341
     Eigenvalues ---    0.07817   0.08145   0.08511   0.10816   0.11085
     Eigenvalues ---    0.12211   0.12566   0.13793   0.14641   0.15382
     Eigenvalues ---    0.15997   0.16019   0.16286   0.16546   0.17151
     Eigenvalues ---    0.21282   0.23150   0.23845   0.24210   0.24437
     Eigenvalues ---    0.25019   0.25104   0.25238   0.26068   0.26629
     Eigenvalues ---    0.27894   0.30426   0.30984   0.31599   0.33943
     Eigenvalues ---    0.34398   0.34483   0.34938   0.35690   0.36129
     Eigenvalues ---    0.38416   0.40013   0.42320   0.43324   0.43736
     Eigenvalues ---    0.44483   0.45159   0.45298   0.45673   0.47392
     Eigenvalues ---    0.49559   0.50371   0.52649   0.52923   0.53073
     Eigenvalues ---    0.53474   0.55911   0.57887   0.60766   0.67425
     Eigenvalues ---    0.87264   0.980561000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-2.56513805D-05.
 DIIS coeffs:      1.56283     -1.31019      0.27086      0.20945      0.26705
 Iteration  1 RMS(Cart)=  0.01021072 RMS(Int)=  0.00025432
 Iteration  2 RMS(Cart)=  0.00025149 RMS(Int)=  0.00008472
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00008472
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70492  -0.00017  -0.00141   0.00070  -0.00072   2.70420
    R2        2.68545   0.00091   0.00153  -0.00042   0.00111   2.68656
    R3        2.66280   0.00004   0.00022  -0.00009   0.00013   2.66293
    R4        1.82447  -0.00002  -0.00060   0.00028  -0.00032   1.82415
    R5        2.68252  -0.00116  -0.00189   0.00008  -0.00181   2.68071
    R6        1.82174   0.00021   0.00023   0.00007   0.00030   1.82203
    R7        2.34125  -0.00040  -0.00014  -0.00024  -0.00037   2.34088
    R8        2.71431   0.00050   0.00035   0.00036   0.00071   2.71502
    R9        2.64835  -0.00006  -0.00030   0.00007  -0.00024   2.64811
   R10        2.68680  -0.00041  -0.00077   0.00018  -0.00060   2.68620
   R11        2.64326  -0.00042  -0.00066  -0.00013  -0.00078   2.64249
   R12        2.53693   0.00009   0.00030   0.00012   0.00043   2.53736
   R13        2.61240  -0.00055  -0.00075   0.00015  -0.00060   2.61180
   R14        2.56373   0.00019   0.00039   0.00016   0.00055   2.56429
   R15        2.68829   0.00050   0.00077  -0.00035   0.00042   2.68871
   R16        2.66166  -0.00005  -0.00035   0.00075   0.00039   2.66205
   R17        1.88315   0.00037   0.00036   0.00005   0.00041   1.88355
   R18        2.66952  -0.00046  -0.00141   0.00071  -0.00070   2.66882
   R19        1.88557   0.00006  -0.00064   0.00042  -0.00022   1.88535
   R20        1.88115   0.00010  -0.00055   0.00041  -0.00014   1.88101
   R21        2.89315   0.00044   0.00009   0.00045   0.00061   2.89377
   R22        2.89761  -0.00001   0.00008  -0.00062  -0.00072   2.89689
   R23        2.12540  -0.00029   0.00085  -0.00046   0.00039   2.12579
   R24        2.13088  -0.00055  -0.00098  -0.00002  -0.00100   2.12988
   R25        2.13987  -0.00074  -0.00125   0.00024  -0.00101   2.13887
   R26        2.72052   0.00020   0.00095  -0.00018   0.00078   2.72130
   R27        2.73699  -0.00017  -0.00004  -0.00056  -0.00060   2.73639
   R28        2.12400  -0.00070  -0.00104  -0.00112  -0.00237   2.12163
   R29        2.12449   0.00005   0.00169   0.00023   0.00192   2.12641
   R30        4.97021  -0.00049  -0.00160  -0.01178  -0.01351   4.95670
   R31        5.61300  -0.00012  -0.00737  -0.02093  -0.02808   5.58492
   R32        2.12607  -0.00124  -0.00175  -0.00082  -0.00248   2.12358
   R33        2.12173  -0.00010   0.00022   0.00008   0.00030   2.12203
   R34        2.07079  -0.00010  -0.00012  -0.00003  -0.00014   2.07064
    A1        2.01471   0.00043   0.00004   0.00044   0.00049   2.01519
    A2        1.87170  -0.00004  -0.00012   0.00035   0.00023   1.87193
    A3        1.85942  -0.00022  -0.00078  -0.00006  -0.00084   1.85857
    A4        2.22847  -0.00023  -0.00068   0.00021  -0.00043   2.22803
    A5        2.21085  -0.00003   0.00000   0.00023   0.00027   2.21112
    A6        1.84101   0.00026   0.00067  -0.00019   0.00050   1.84151
    A7        1.83104   0.00019   0.00036  -0.00027   0.00010   1.83114
    A8        1.99545   0.00014   0.00015  -0.00015   0.00001   1.99546
    A9        2.14261   0.00022   0.00030   0.00034   0.00066   2.14327
   A10        2.04192  -0.00019  -0.00102  -0.00027  -0.00126   2.04067
   A11        2.09669  -0.00004   0.00018  -0.00008   0.00013   2.09683
   A12        2.00307   0.00005   0.00072   0.00075   0.00146   2.00453
   A13        2.01950  -0.00003   0.00090   0.00066   0.00155   2.02105
   A14        1.99258   0.00000   0.00203  -0.00091   0.00110   1.99368
   A15        1.85051   0.00013   0.00173   0.00044   0.00222   1.85273
   A16        1.90612  -0.00031   0.00016  -0.00114  -0.00099   1.90513
   A17        1.93795   0.00012   0.00088   0.00069   0.00157   1.93952
   A18        1.92849   0.00007   0.00009  -0.00213  -0.00210   1.92638
   A19        1.92192  -0.00003  -0.00161   0.00084  -0.00082   1.92110
   A20        1.91795   0.00002  -0.00112   0.00122   0.00015   1.91810
   A21        1.97715  -0.00064  -0.00217   0.00008  -0.00209   1.97506
   A22        1.93840   0.00037   0.00078  -0.00088  -0.00010   1.93830
   A23        1.80195   0.00017   0.00045   0.00036   0.00081   1.80277
   A24        1.90278   0.00002   0.00064  -0.00054   0.00009   1.90288
   A25        1.88991   0.00023   0.00072   0.00080   0.00152   1.89143
   A26        1.95224  -0.00015  -0.00047   0.00029  -0.00017   1.95206
   A27        2.24878  -0.00006   0.00004  -0.00024  -0.00020   2.24858
   A28        1.84689  -0.00020  -0.00048   0.00003  -0.00045   1.84643
   A29        2.18741   0.00026   0.00045   0.00025   0.00071   2.18812
   A30        1.92718  -0.00004  -0.00018   0.00028   0.00011   1.92729
   A31        2.27607   0.00017   0.00077  -0.00038   0.00039   2.27646
   A32        2.07992  -0.00013  -0.00059   0.00009  -0.00050   2.07943
   A33        1.95815  -0.00031  -0.00186  -0.00098  -0.00289   1.95526
   A34        1.92948   0.00047   0.00301   0.00003   0.00299   1.93246
   A35        1.83019  -0.00017  -0.00547   0.00434  -0.00101   1.82918
   A36        2.90163  -0.00066   0.00173   0.00875   0.01010   2.91173
   A37        1.92022  -0.00006   0.00279  -0.00199   0.00057   1.92079
   A38        1.90034  -0.00002  -0.00331   0.00087  -0.00224   1.89809
   A39        0.99379  -0.00031  -0.00064   0.00222   0.00159   0.99538
   A40        1.92344   0.00009   0.00437  -0.00202   0.00251   1.92595
   A41        1.43713   0.00010  -0.00639  -0.01137  -0.01778   1.41935
   A42        1.28700   0.00023   0.00956   0.00552   0.01521   1.30221
   A43        1.85758   0.00018   0.00185  -0.00048   0.00135   1.85893
   A44        2.03616   0.00013  -0.00025   0.00224   0.00211   2.03827
   A45        1.91687   0.00007   0.00182   0.00055   0.00241   1.91928
   A46        1.91874   0.00003   0.00133  -0.00013   0.00124   1.91998
   A47        0.79356  -0.00005   0.00322   0.00526   0.00842   0.80199
   A48        1.94192  -0.00023  -0.00138  -0.00143  -0.00278   1.93914
   A49        1.92532  -0.00014  -0.00299   0.00147  -0.00144   1.92387
   A50        1.15569  -0.00018  -0.00403  -0.00700  -0.01098   1.14470
   A51        2.30077  -0.00016  -0.00070  -0.00031  -0.00091   2.29986
   A52        1.90315   0.00009  -0.00061   0.00002  -0.00068   1.90246
   A53        1.97821  -0.00020  -0.00040   0.00019  -0.00021   1.97800
   A54        2.10928   0.00024   0.00081   0.00008   0.00091   2.11019
   A55        2.19562  -0.00004  -0.00043  -0.00026  -0.00068   2.19494
   A56        2.05136   0.00008  -0.00063   0.00032  -0.00031   2.05106
   A57        2.24447   0.00007   0.00059  -0.00024   0.00036   2.24482
   A58        1.98735  -0.00015   0.00003  -0.00008  -0.00005   1.98730
   A59        2.17281  -0.00035  -0.00037  -0.00048  -0.00085   2.17196
   A60        2.06065   0.00033   0.00036  -0.00006   0.00029   2.06094
   A61        2.04861   0.00003   0.00010   0.00061   0.00071   2.04932
   A62        0.97500   0.00020   0.00307   0.00750   0.01061   0.98560
   A63        1.25386   0.00050   0.00087   0.00337   0.00426   1.25812
    D1       -2.71363   0.00020   0.00108   0.00613   0.00721  -2.70642
    D2        1.49142   0.00021  -0.00005   0.00900   0.00898   1.50039
    D3       -0.62628   0.00031   0.00067   0.00779   0.00844  -0.61784
    D4        1.47555  -0.00011   0.00380  -0.00383  -0.00003   1.47552
    D5       -0.67275   0.00006   0.00397  -0.00250   0.00147  -0.67129
    D6       -2.76767  -0.00004   0.00387  -0.00262   0.00125  -2.76642
    D7       -1.12915  -0.00013   0.00072   0.00776   0.00870  -1.12046
    D8        1.02140  -0.00009   0.00524   0.00449   0.00956   1.03095
    D9        3.09411   0.00016   0.00884   0.00461   0.01347   3.10757
   D10       -1.75301   0.00061   0.02980   0.04315   0.07289  -1.68011
   D11       -3.09967   0.00002   0.00195   0.00488   0.00686  -3.09281
   D12       -2.26320   0.00003   0.00631   0.01044   0.01675  -2.24646
   D13       -0.99569  -0.00011   0.00245   0.00318   0.00567  -0.99002
   D14        1.09839   0.00006   0.00372   0.00346   0.00712   1.10551
   D15       -1.73513  -0.00004  -0.00526   0.00231  -0.00294  -1.73807
   D16        0.43269   0.00000  -0.00530   0.00081  -0.00448   0.42821
   D17        2.56044  -0.00004  -0.00505   0.00133  -0.00371   2.55673
   D18        1.31331  -0.00010  -0.00356   0.00636   0.00279   1.31611
   D19       -2.80205  -0.00006  -0.00360   0.00486   0.00125  -2.80079
   D20       -0.67430  -0.00010  -0.00335   0.00538   0.00203  -0.67228
   D21       -0.06781  -0.00001   0.00301   0.00438   0.00738  -0.06043
   D22        3.08960  -0.00010   0.00168   0.00140   0.00307   3.09268
   D23       -3.13192   0.00005   0.00162   0.00100   0.00261  -3.12931
   D24        0.02550  -0.00004   0.00029  -0.00199  -0.00170   0.02380
   D25       -3.09484   0.00019  -0.00078  -0.00244  -0.00324  -3.09809
   D26        0.05947   0.00003  -0.00172  -0.00312  -0.00486   0.05461
   D27       -0.02971   0.00012   0.00052   0.00089   0.00142  -0.02829
   D28        3.12460  -0.00004  -0.00042   0.00022  -0.00019   3.12441
   D29       -0.00264   0.00011   0.00127  -0.00194  -0.00066  -0.00330
   D30       -3.13911   0.00005   0.00030  -0.00087  -0.00057  -3.13968
   D31        0.02000  -0.00014  -0.00112   0.00065  -0.00048   0.01953
   D32       -3.13505   0.00003  -0.00012   0.00136   0.00124  -3.13381
   D33       -3.10633  -0.00004  -0.00056  -0.00227  -0.00283  -3.10916
   D34        0.01660   0.00007   0.00100   0.00124   0.00224   0.01884
   D35       -0.03769  -0.00004  -0.00019  -0.00075  -0.00094  -0.03862
   D36        3.05179   0.00004   0.00195   0.00087   0.00282   3.05460
   D37        3.11312   0.00007   0.00097   0.00000   0.00097   3.11408
   D38       -0.03107  -0.00003  -0.00015  -0.00029  -0.00045  -0.03151
   D39        0.03872   0.00019   0.00844   0.00009   0.00853   0.04725
   D40       -3.10546   0.00009   0.00732  -0.00021   0.00712  -3.09835
   D41        0.04819   0.00002  -0.00021   0.00034   0.00014   0.04833
   D42       -3.04161  -0.00007  -0.00234  -0.00124  -0.00358  -3.04519
   D43        3.12055  -0.00011  -0.00796   0.00025  -0.00771   3.11284
   D44        0.03075  -0.00019  -0.01009  -0.00134  -0.01143   0.01932
   D45        0.20522  -0.00012  -0.00187  -0.00151  -0.00339   0.20183
   D46       -2.98475  -0.00006   0.00010  -0.00005   0.00005  -2.98469
   D47        2.58347  -0.00009   0.00328  -0.00133   0.00195   2.58541
   D48       -0.60650  -0.00003   0.00525   0.00013   0.00539  -0.60111
   D49        1.54056   0.00047  -0.00736  -0.01405  -0.02159   1.51897
   D50       -0.61519   0.00013  -0.01191  -0.01193  -0.02382  -0.63900
   D51       -2.72479   0.00007  -0.01710  -0.00877  -0.02585  -2.75064
   D52       -1.76746   0.00016  -0.00040   0.00046   0.00015  -1.76730
   D53       -2.67927   0.00022  -0.00607  -0.01628  -0.02260  -2.70187
   D54        1.44817  -0.00012  -0.01063  -0.01416  -0.02483   1.42334
   D55       -0.66144  -0.00018  -0.01582  -0.01099  -0.02686  -0.68829
   D56        0.29590  -0.00009   0.00088  -0.00177  -0.00086   0.29504
   D57       -0.55725   0.00027  -0.00854  -0.01559  -0.02434  -0.58159
   D58       -2.71300  -0.00007  -0.01310  -0.01348  -0.02656  -2.73957
   D59        1.46058  -0.00013  -0.01829  -0.01031  -0.02859   1.43199
   D60        2.41791  -0.00004  -0.00159  -0.00109  -0.00259   2.41532
   D61       -2.82630   0.00016   0.00290   0.00356   0.00650  -2.81980
   D62        1.51119   0.00016   0.00524   0.00034   0.00538   1.51657
   D63        1.36912   0.00010   0.00032   0.00399   0.00431   1.37343
   D64       -0.74545   0.00023   0.00394   0.00393   0.00799  -0.73746
   D65        1.42785   0.00015   0.00069   0.00492   0.00560   1.43345
   D66       -0.51785   0.00014   0.00303   0.00170   0.00448  -0.51337
   D67       -0.65992   0.00009  -0.00188   0.00535   0.00341  -0.65651
   D68       -2.77449   0.00022   0.00173   0.00529   0.00710  -2.76740
   D69       -0.69651   0.00013   0.00342   0.00446   0.00791  -0.68860
   D70       -2.64220   0.00013   0.00577   0.00124   0.00678  -2.63542
   D71       -2.78428   0.00007   0.00085   0.00489   0.00571  -2.77857
   D72        1.38434   0.00020   0.00446   0.00483   0.00940   1.39373
   D73       -0.01510  -0.00003  -0.00097   0.00250   0.00153  -0.01357
   D74        3.12202   0.00001  -0.00012   0.00157   0.00146   3.12348
   D75       -3.14158  -0.00012  -0.00224  -0.00034  -0.00258   3.13903
   D76       -0.00446  -0.00007  -0.00138  -0.00127  -0.00265  -0.00711
   D77        0.00227  -0.00001   0.00063  -0.00078  -0.00016   0.00211
   D78       -3.13639   0.00010   0.00190  -0.00045   0.00145  -3.13494
   D79       -3.13382  -0.00007  -0.00042   0.00036  -0.00007  -3.13389
   D80        0.01071   0.00004   0.00085   0.00069   0.00154   0.01225
   D81       -2.79091   0.00023   0.00024   0.00443   0.00469  -2.78622
   D82       -0.61852   0.00012   0.00190   0.00179   0.00350  -0.61503
   D83        1.47715   0.00011   0.00256   0.00032   0.00267   1.47982
   D84        0.26449  -0.00016  -0.00399  -0.00129  -0.00545   0.25904
   D85        0.29895  -0.00063  -0.03384  -0.03990  -0.07360   0.22536
   D86       -0.40256  -0.00004  -0.00143   0.00253   0.00106  -0.40150
   D87       -2.49660  -0.00004  -0.01057  -0.00311  -0.01371  -2.51031
   D88        1.80184  -0.00004  -0.01511  -0.00371  -0.01875   1.78308
   D89       -0.65274  -0.00005  -0.01177  -0.00771  -0.01956  -0.67230
   D90        0.86804   0.00007  -0.00696  -0.00779  -0.01500   0.85305
   D91       -2.41826  -0.00001  -0.01225  -0.00460  -0.01697  -2.43523
   D92        2.20995  -0.00005  -0.00784   0.00129  -0.00690   2.20306
   D93       -1.69267  -0.00015  -0.00176  -0.00064  -0.00226  -1.69493
   D94        0.35949  -0.00002   0.00083  -0.00176  -0.00078   0.35871
   D95        0.24895  -0.00007  -0.00331   0.00016  -0.00309   0.24587
   D96        2.48698  -0.00028  -0.00415  -0.00083  -0.00484   2.48214
         Item               Value     Threshold  Converged?
 Maximum Force            0.001236     0.000450     NO 
 RMS     Force            0.000260     0.000300     YES
 Maximum Displacement     0.051965     0.001800     NO 
 RMS     Displacement     0.010312     0.001200     NO 
 Predicted change in Energy=-2.563846D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397999    1.376153    0.266356
      2          8           0        2.599251   -0.698596    2.526031
      3          8           0        3.861530   -1.542123   -1.248324
      4          8           0       -4.007067   -0.569346    1.360462
      5          7           0        0.024073    1.424177    0.033253
      6          7           0       -1.779935    1.626956    1.461433
      7          7           0       -0.619439   -0.729550   -1.084881
      8          7           0       -2.749178   -1.589692   -0.240796
      9          7           0       -1.578124   -2.678994   -2.044459
     10          6           0        2.823070    0.011200    0.203226
     11          6           0        1.296865    1.712578   -0.567588
     12          6           0       -0.797601    0.312024   -0.194041
     13          6           0       -1.918700    0.464415    0.696834
     14          6           0        3.513729   -0.282105    1.538101
     15          6           0        3.811387   -0.154736   -0.956807
     16          6           0       -0.617743    2.167262    1.061111
     17          6           0       -2.971071   -0.530124    0.682487
     18          6           0       -1.625861   -1.639735   -1.089370
     19          1           0        1.947018   -0.680140    0.061723
     20          1           0        1.363433    1.182129   -1.559811
     21          1           0        1.390929    2.834609   -0.682731
     22          1           0        4.086178    0.620462    1.881858
     23          1           0        4.207907   -1.157138    1.401656
     24          1           0        4.833976    0.214987   -0.673193
     25          1           0        3.453362    0.414157   -1.856335
     26          1           0       -0.173833    3.090997    1.448797
     27          1           0       -3.464068   -2.280208   -0.315618
     28          1           0        2.002419    0.041283    2.693877
     29          1           0        4.516226   -1.651318   -1.947675
     30          1           0       -0.709555   -2.764681   -2.527800
     31          1           0       -1.975077   -3.546603   -1.760777
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.074284   0.000000
     3  O    3.598960   4.068248   0.000000
     4  O    6.782840   6.709598   8.346669   0.000000
     5  N    2.385826   4.165532   5.016718   4.688893   0.000000
     6  N    4.352729   5.071374   7.015125   3.129546   2.309820
     7  N    3.919790   4.837315   4.556981   4.181076   2.510552
     8  N    5.962119   6.087288   6.687214   2.277591   4.104806
     9  N    6.131365   6.500909   5.613924   4.684428   4.870312
    10  C    1.431003   2.439125   2.366054   6.951762   3.140028
    11  C    1.421668   4.132850   4.199285   6.087384   1.436726
    12  C    3.399440   4.467521   5.124147   3.673414   1.401319
    13  C    4.432884   5.011031   6.420350   2.422879   2.266242
    14  C    2.368968   1.409163   3.077787   7.528376   4.165773
    15  C    2.416074   3.727630   1.418570   8.165162   4.221011
    16  C    3.217482   4.550625   6.257549   4.366481   1.421477
    17  C    5.712615   5.869883   7.171933   1.238740   3.634789
    18  C    5.208169   5.639897   5.490561   3.580161   3.656518
    19  H    2.115089   2.549228   2.474792   6.095091   2.850733
    20  H    2.107808   4.664598   3.709321   6.359082   2.095309
    21  H    2.010485   4.923387   5.057623   6.700740   2.090513
    22  H    2.455782   2.089456   3.811204   8.196836   4.534754
    23  H    3.313946   2.015503   2.700108   8.236079   5.102958
    24  H    2.857454   4.007950   2.088986   9.105767   5.009628
    25  H    2.558328   4.601397   2.088855   8.183708   4.043600
    26  H    3.309558   4.817826   6.710024   5.300905   2.195727
    27  H    6.933361   6.880429   7.421529   2.455838   5.100128
    28  H    2.798432   0.965299   4.637286   6.185854   3.592377
    29  H    4.307481   4.959487   0.964179   9.206571   5.793287
    30  H    5.883086   6.384209   4.901687   5.550825   4.964246
    31  H    6.889600   6.885662   6.192458   4.768141   5.650115
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658359   0.000000
     8  N    3.766144   2.447062   0.000000
     9  N    5.556367   2.374911   2.410632   0.000000
    10  C    5.037996   3.749506   5.814632   5.626699   0.000000
    11  C    3.686591   3.147030   5.232804   5.452762   2.412083
    12  C    2.331227   1.382105   2.725319   3.602701   3.654801
    13  C    1.398345   2.507617   2.405868   4.184699   4.788886
    14  C    5.627901   4.915620   6.640652   6.671340   1.531316
    15  C    6.347062   4.469791   6.753724   6.049934   1.532966
    16  C    1.342713   3.605108   4.511394   5.835503   4.150152
    17  C    2.584290   2.948481   1.422804   3.740879   5.839074
    18  C    4.147482   1.356961   1.408696   1.412279   4.918269
    19  H    4.601311   2.811377   4.793021   4.567061   1.124918
    20  H    4.382528   2.794969   5.131896   4.878105   2.570975
    21  H    4.013758   4.111755   6.075380   6.408542   3.287489
    22  H    5.966663   5.724238   7.490829   7.641118   2.187338
    23  H    6.603712   5.446923   7.161409   6.904340   2.172331
    24  H    7.091834   5.549898   7.806924   7.167324   2.203040
    25  H    6.313942   4.300106   6.715421   5.909216   2.191217
    26  H    2.173278   4.605938   5.603211   6.889678   4.474150
    27  H    4.610872   3.329898   0.996734   2.589345   6.711769
    28  H    4.282462   4.663404   5.818080   6.532383   2.622540
    29  H    7.874690   5.288584   7.463466   6.181148   3.202673
    30  H    6.028778   2.496376   3.281927   0.997684   5.257704
    31  H    6.098067   3.198496   2.595972   0.995385   6.287883
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.547130   0.000000
    13  C    3.673762   1.440050   0.000000
    14  C    3.650640   4.684108   5.547640   0.000000
    15  C    3.156133   4.694939   5.995980   2.515828   0.000000
    16  C    2.554432   2.247145   2.173677   4.826591   5.392668
    17  C    4.980731   2.490279   1.448034   6.545703   6.987843
    18  C    4.478011   2.301520   2.775559   5.929768   5.637949
    19  H    2.558092   2.929631   4.081317   2.189226   2.188453
    20  H    1.127082   2.700458   4.047215   4.045344   2.853647
    21  H    1.131839   3.375191   4.298216   4.376332   3.856153
    22  H    3.869466   5.315617   6.122678   1.122717   2.955412
    23  H    4.537330   5.455254   6.376638   1.125248   2.593142
    24  H    3.842537   5.652757   6.894768   2.622970   1.123753
    25  H    2.827940   4.565560   5.948130   3.465634   1.122930
    26  H    2.851105   3.287961   3.241749   4.998390   5.674830
    27  H    6.218706   3.720819   3.308501   7.491218   7.606642
    28  H    3.732049   4.031561   4.420678   1.929885   4.079006
    29  H    4.856410   5.930152   7.271727   3.876903   1.928308
    30  H    5.283370   3.862681   4.720949   6.366386   5.451491
    31  H    6.307795   4.327830   4.704391   7.187944   6.755316
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.599639   0.000000
    18  C    4.487103   2.486022   0.000000
    19  H    3.960363   4.959380   3.874442   0.000000
    20  H    3.429982   5.171811   4.137645   2.537319   0.000000
    21  H    2.742463   5.675588   5.411667   3.635507   1.871020
    22  H    5.019271   7.250317   6.823787   3.095232   4.424239
    23  H    5.869796   7.242104   6.361679   2.671061   4.725832
    24  H    6.044868   7.956873   6.733698   3.110608   3.710273
    25  H    5.306483   6.972133   5.532198   2.673108   2.246222
    26  H    1.095738   4.639428   5.561519   4.543507   3.880552
    27  H    5.456825   2.074139   2.094732   5.655303   6.069642
    28  H    3.748461   5.395165   5.504834   2.729791   4.450134
    29  H    7.070501   8.014639   6.201778   3.403189   4.256637
    30  H    6.100227   4.518146   2.043086   4.255387   4.561972
    31  H    6.515647   4.007578   2.051556   5.188539   5.791972
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.329425   0.000000
    23  H    5.311693   1.845339   0.000000
    24  H    4.326324   2.692934   2.565091   0.000000
    25  H    3.389626   3.796985   3.694971   1.829095   0.000000
    26  H    2.656620   4.943559   6.103156   6.152433   5.589804
    27  H    7.061666   8.381467   7.941631   8.672450   7.581837
    28  H    4.424712   2.310168   2.823159   4.402846   4.790480
    29  H    5.611693   4.473393   3.399602   2.282184   2.324696
    30  H    6.258463   7.341889   6.496634   6.561153   5.280697
    31  H    7.294659   8.208046   7.344373   7.854655   6.720469
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541303   0.000000
    28  H    3.948044   6.657992   0.000000
    29  H    7.484799   8.169712   5.543296   0.000000
    30  H    7.098541   3.565923   6.518754   5.374468   0.000000
    31  H    7.589701   2.430912   6.966875   6.764913   1.673700
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.269250   -1.123785   -0.664696
      2          8           0       -2.260879   -0.887977    2.400520
      3          8           0       -3.467220    2.196415    0.037912
      4          8           0        4.296341   -0.717255    0.988987
      5          7           0        0.088248   -1.178762   -1.027118
      6          7           0        1.876134   -2.345287   -0.145105
      7          7           0        0.920288    1.154238   -0.617617
      8          7           0        3.126676    1.158548    0.440658
      9          7           0        2.048376    3.207768   -0.229502
     10          6           0       -2.566504    0.011595    0.154035
     11          6           0       -1.210156   -0.945174   -1.596124
     12          6           0        1.007723   -0.224337   -0.571781
     13          6           0        2.116384   -0.971961   -0.037297
     14          6           0       -3.217222   -0.539119    1.426123
     15          6           0       -3.543676    0.927539   -0.591730
     16          6           0        0.665986   -2.440460   -0.719007
     17          6           0        3.256225   -0.257181    0.498103
     18          6           0        2.006636    1.800085   -0.123580
     19          1           0       -1.631238    0.580113    0.413856
     20          1           0       -1.234570    0.088956   -2.043664
     21          1           0       -1.408595   -1.744747   -2.372246
     22          1           0       -3.868282   -1.418825    1.175660
     23          1           0       -3.828339    0.276963    1.902284
     24          1           0       -4.594010    0.532432   -0.532500
     25          1           0       -3.246491    1.015686   -1.671027
     26          1           0        0.141269   -3.372702   -0.956156
     27          1           0        3.901890    1.696091    0.762480
     28          1           0       -1.733937   -1.611200    2.038467
     29          1           0       -4.114093    2.759784   -0.402328
     30          1           0        1.187961    3.633491   -0.501197
     31          1           0        2.526061    3.683316    0.502934
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6029687      0.2698079      0.2257060
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.7869755992 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143529096591     A.U. after   11 cycles
             Convg  =    0.8047D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000685143   -0.000036368   -0.000077086
      2        8          -0.000779296    0.001052168   -0.000228343
      3        8          -0.000143708    0.000478693   -0.000085725
      4        8           0.000033927   -0.000035309    0.000061497
      5        7          -0.000638394    0.000246717    0.000250799
      6        7           0.000394843   -0.000369209    0.000041610
      7        7          -0.000155210    0.000297906    0.000392969
      8        7           0.000668277   -0.000173686   -0.000329043
      9        7          -0.000270714    0.000361897    0.000356626
     10        6          -0.000797437   -0.000375878    0.000071822
     11        6          -0.000013456    0.000217405   -0.000382721
     12        6           0.000095112   -0.000413849   -0.000336298
     13        6          -0.000083089    0.000328851    0.000029004
     14        6           0.002328728   -0.001533329    0.000865540
     15        6           0.000875488   -0.000623657   -0.000740661
     16        6           0.000228127    0.000197717   -0.000202877
     17        6          -0.000321340    0.000224576    0.000148547
     18        6           0.000052829   -0.000552752   -0.000319077
     19        1           0.000408250    0.000174129    0.000096109
     20        1          -0.000105761    0.000194929    0.000153622
     21        1          -0.000058925   -0.000541579   -0.000022784
     22        1          -0.000123113   -0.000256630   -0.000210281
     23        1          -0.000382986    0.000338009    0.000275507
     24        1          -0.001504151    0.000607381    0.000341817
     25        1          -0.000020300    0.000221004    0.000229896
     26        1          -0.000089645   -0.000029923    0.000012864
     27        1          -0.000238684   -0.000056933   -0.000169371
     28        1          -0.000200779    0.000052500   -0.000185952
     29        1           0.000081877   -0.000048883   -0.000111144
     30        1           0.000042752    0.000087550   -0.000049928
     31        1           0.000031635   -0.000033447    0.000123063
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002328728 RMS     0.000474756

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000638650 RMS     0.000169340
 Search for a local minimum.
 Step number  32 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32
 DE= -1.16D-04 DEPred=-2.56D-05 R= 4.53D+00
 SS=  1.41D+00  RLast= 1.49D-01 DXNew= 3.5676D+00 4.4604D-01
 Trust test= 4.53D+00 RLast= 1.49D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00085   0.00257   0.00337   0.00607   0.00812
     Eigenvalues ---    0.00921   0.01294   0.01376   0.01511   0.01626
     Eigenvalues ---    0.01906   0.01912   0.01967   0.02036   0.02143
     Eigenvalues ---    0.02178   0.02249   0.02398   0.02416   0.03475
     Eigenvalues ---    0.03721   0.03870   0.03929   0.04375   0.04957
     Eigenvalues ---    0.05145   0.05474   0.06402   0.06550   0.07461
     Eigenvalues ---    0.07825   0.08115   0.08540   0.09830   0.11171
     Eigenvalues ---    0.12220   0.12552   0.13730   0.14575   0.15372
     Eigenvalues ---    0.15972   0.16017   0.16392   0.16625   0.17220
     Eigenvalues ---    0.21232   0.22920   0.23823   0.24203   0.24466
     Eigenvalues ---    0.25018   0.25083   0.25317   0.26015   0.26552
     Eigenvalues ---    0.27469   0.29064   0.30936   0.31752   0.34045
     Eigenvalues ---    0.34245   0.34768   0.34923   0.35847   0.36402
     Eigenvalues ---    0.38440   0.40287   0.42488   0.43395   0.44080
     Eigenvalues ---    0.44369   0.44999   0.45300   0.45632   0.46811
     Eigenvalues ---    0.48864   0.50623   0.51884   0.52894   0.53183
     Eigenvalues ---    0.53371   0.55280   0.57702   0.60267   0.67415
     Eigenvalues ---    0.87284   0.981591000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-2.34134295D-05.
 DIIS coeffs:      2.58312     -1.07945     -1.95087      1.22628      0.22091
 Iteration  1 RMS(Cart)=  0.02522751 RMS(Int)=  0.00120827
 Iteration  2 RMS(Cart)=  0.00142310 RMS(Int)=  0.00047646
 Iteration  3 RMS(Cart)=  0.00000236 RMS(Int)=  0.00047645
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00047645
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70420  -0.00017  -0.00189   0.00069  -0.00120   2.70300
    R2        2.68656   0.00046   0.00257  -0.00082   0.00176   2.68832
    R3        2.66293   0.00002   0.00067  -0.00026   0.00041   2.66334
    R4        1.82415   0.00013  -0.00048   0.00036  -0.00012   1.82403
    R5        2.68071  -0.00038  -0.00389   0.00126  -0.00263   2.67808
    R6        1.82203   0.00014   0.00070  -0.00012   0.00058   1.82261
    R7        2.34088   0.00001  -0.00074   0.00059  -0.00016   2.34072
    R8        2.71502   0.00021   0.00240  -0.00159   0.00081   2.71583
    R9        2.64811   0.00007   0.00013  -0.00004   0.00008   2.64819
   R10        2.68620  -0.00027  -0.00122  -0.00016  -0.00140   2.68480
   R11        2.64249  -0.00012  -0.00162   0.00059  -0.00102   2.64147
   R12        2.53736  -0.00005   0.00097  -0.00027   0.00070   2.53806
   R13        2.61180  -0.00033  -0.00116   0.00012  -0.00105   2.61075
   R14        2.56429  -0.00002   0.00087  -0.00022   0.00065   2.56494
   R15        2.68871   0.00040   0.00054   0.00025   0.00080   2.68951
   R16        2.66205  -0.00035   0.00054  -0.00085  -0.00030   2.66175
   R17        1.88355   0.00022   0.00081  -0.00011   0.00070   1.88425
   R18        2.66882  -0.00060  -0.00218  -0.00083  -0.00302   2.66580
   R19        1.88535   0.00005  -0.00061   0.00007  -0.00054   1.88481
   R20        1.88101   0.00005  -0.00046  -0.00004  -0.00050   1.88051
   R21        2.89377   0.00029   0.00140   0.00056   0.00170   2.89547
   R22        2.89689   0.00018  -0.00142   0.00160   0.00081   2.89769
   R23        2.12579  -0.00044   0.00068  -0.00113  -0.00045   2.12533
   R24        2.12988  -0.00023  -0.00179   0.00046  -0.00133   2.12855
   R25        2.13887  -0.00054  -0.00274   0.00076  -0.00198   2.13688
   R26        2.72130  -0.00003   0.00155  -0.00071   0.00084   2.72214
   R27        2.73639   0.00014  -0.00073   0.00113   0.00041   2.73679
   R28        2.12163  -0.00041  -0.00470   0.00136  -0.00311   2.11852
   R29        2.12641  -0.00053   0.00318  -0.00278   0.00040   2.12681
   R30        4.95670  -0.00021  -0.02017  -0.00377  -0.02436   4.93234
   R31        5.58492   0.00014  -0.03906  -0.02170  -0.06094   5.52398
   R32        2.12358  -0.00064  -0.00501   0.00061  -0.00371   2.11987
   R33        2.12203  -0.00007   0.00097  -0.00028   0.00068   2.12271
   R34        2.07064  -0.00006  -0.00024   0.00005  -0.00019   2.07046
    A1        2.01519   0.00010   0.00151  -0.00166  -0.00014   2.01505
    A2        1.87193  -0.00010   0.00118  -0.00295  -0.00177   1.87016
    A3        1.85857   0.00006  -0.00116   0.00108  -0.00008   1.85850
    A4        2.22803  -0.00010  -0.00119  -0.00008  -0.00119   2.22685
    A5        2.21112  -0.00008   0.00039  -0.00001   0.00047   2.21159
    A6        1.84151   0.00017   0.00079   0.00029   0.00112   1.84263
    A7        1.83114   0.00019   0.00019   0.00046   0.00066   1.83180
    A8        1.99546   0.00014   0.00016   0.00003   0.00019   1.99565
    A9        2.14327   0.00008   0.00116  -0.00048   0.00066   2.14393
   A10        2.04067  -0.00002  -0.00234   0.00107  -0.00133   2.03934
   A11        2.09683  -0.00006   0.00001  -0.00055  -0.00060   2.09623
   A12        2.00453  -0.00005   0.00250  -0.00033   0.00214   2.00667
   A13        2.02105  -0.00011   0.00284  -0.00037   0.00244   2.02349
   A14        1.99368   0.00008   0.00243   0.00043   0.00282   1.99650
   A15        1.85273  -0.00001   0.00302  -0.00101   0.00188   1.85461
   A16        1.90513  -0.00020  -0.00150  -0.00132  -0.00220   1.90293
   A17        1.93952   0.00009   0.00313  -0.00066   0.00235   1.94187
   A18        1.92638   0.00011  -0.00185   0.00069  -0.00182   1.92456
   A19        1.92110  -0.00003  -0.00227   0.00060  -0.00119   1.91991
   A20        1.91810   0.00003  -0.00045   0.00159   0.00095   1.91906
   A21        1.97506  -0.00019  -0.00273   0.00054  -0.00219   1.97287
   A22        1.93830   0.00023   0.00138  -0.00111   0.00027   1.93858
   A23        1.80277   0.00000  -0.00082   0.00118   0.00035   1.80312
   A24        1.90288  -0.00001   0.00170  -0.00078   0.00092   1.90380
   A25        1.89143   0.00004   0.00160  -0.00035   0.00125   1.89267
   A26        1.95206  -0.00007  -0.00133   0.00067  -0.00066   1.95140
   A27        2.24858   0.00003  -0.00021   0.00011  -0.00010   2.24848
   A28        1.84643  -0.00011  -0.00094   0.00015  -0.00081   1.84562
   A29        2.18812   0.00008   0.00123  -0.00029   0.00094   2.18905
   A30        1.92729  -0.00008   0.00029  -0.00043  -0.00013   1.92716
   A31        2.27646   0.00016   0.00085   0.00029   0.00113   2.27759
   A32        2.07943  -0.00008  -0.00115   0.00014  -0.00101   2.07842
   A33        1.95526  -0.00017  -0.00563  -0.00132  -0.00442   1.95083
   A34        1.93246   0.00026   0.00448   0.00022   0.00465   1.93711
   A35        1.82918  -0.00008  -0.00441   0.00323  -0.00320   1.82598
   A36        2.91173  -0.00036   0.01308   0.01151   0.02188   2.93361
   A37        1.92079  -0.00006   0.00360  -0.00077   0.00242   1.92321
   A38        1.89809   0.00007  -0.00443   0.00135  -0.00371   1.89439
   A39        0.99538  -0.00019   0.00153   0.00096   0.00312   0.99851
   A40        1.92595  -0.00001   0.00599  -0.00258   0.00393   1.92987
   A41        1.41935   0.00002  -0.02553  -0.01746  -0.04268   1.37667
   A42        1.30221   0.00019   0.02684   0.01414   0.04021   1.34242
   A43        1.85893   0.00017   0.00242   0.00043   0.00273   1.86166
   A44        2.03827   0.00017   0.00420   0.00224   0.00643   2.04469
   A45        1.91928   0.00007   0.00539  -0.00054   0.00452   1.92380
   A46        1.91998  -0.00004   0.00255  -0.00105   0.00152   1.92151
   A47        0.80199  -0.00008   0.01262   0.00696   0.01954   0.82153
   A48        1.93914  -0.00027  -0.00499  -0.00155  -0.00618   1.93296
   A49        1.92387  -0.00005  -0.00358   0.00165  -0.00186   1.92201
   A50        1.14470  -0.00020  -0.01721  -0.00879  -0.02564   1.11906
   A51        2.29986  -0.00012  -0.00366   0.00109  -0.00261   2.29724
   A52        1.90246   0.00012  -0.00161   0.00101  -0.00062   1.90184
   A53        1.97800  -0.00017  -0.00027  -0.00057  -0.00086   1.97714
   A54        2.11019   0.00016   0.00197   0.00013   0.00211   2.11230
   A55        2.19494   0.00001  -0.00167   0.00039  -0.00126   2.19368
   A56        2.05106   0.00007  -0.00048   0.00013  -0.00036   2.05070
   A57        2.24482   0.00006   0.00044  -0.00005   0.00037   2.24519
   A58        1.98730  -0.00013   0.00003  -0.00006  -0.00002   1.98728
   A59        2.17196  -0.00009  -0.00155   0.00075  -0.00079   2.17117
   A60        2.06094   0.00027   0.00085   0.00012   0.00095   2.06189
   A61        2.04932  -0.00018   0.00108  -0.00113  -0.00006   2.04926
   A62        0.98560   0.00017   0.01523   0.01123   0.02639   1.01199
   A63        1.25812   0.00040   0.00745   0.00297   0.01026   1.26838
    D1       -2.70642   0.00019   0.01302   0.00305   0.01575  -2.69068
    D2        1.50039   0.00017   0.01431   0.00349   0.01800   1.51839
    D3       -0.61784   0.00020   0.01384   0.00280   0.01676  -0.60108
    D4        1.47552   0.00001   0.00064  -0.00169  -0.00105   1.47446
    D5       -0.67129  -0.00001  -0.00064  -0.00021  -0.00085  -0.67214
    D6       -2.76642  -0.00004   0.00072  -0.00114  -0.00041  -2.76683
    D7       -1.12046  -0.00005   0.02602  -0.00150   0.02352  -1.09693
    D8        1.03095  -0.00006   0.03002  -0.00328   0.02688   1.05783
    D9        3.10757   0.00001   0.03686  -0.00436   0.03206   3.13963
   D10       -1.68011   0.00051   0.13845   0.07083   0.21058  -1.46953
   D11       -3.09281   0.00005   0.01102   0.00665   0.01763  -3.07518
   D12       -2.24646   0.00003   0.02588   0.01452   0.04041  -2.20605
   D13       -0.99002  -0.00013   0.00949   0.00475   0.01436  -0.97566
   D14        1.10551   0.00003   0.01251   0.00500   0.01742   1.12293
   D15       -1.73807  -0.00011  -0.01831  -0.00068  -0.01898  -1.75705
   D16        0.42821   0.00004  -0.01716  -0.00233  -0.01948   0.40873
   D17        2.55673  -0.00003  -0.01677  -0.00220  -0.01896   2.53777
   D18        1.31611  -0.00017  -0.01455   0.00284  -0.01172   1.30439
   D19       -2.80079  -0.00002  -0.01340   0.00118  -0.01222  -2.81302
   D20       -0.67228  -0.00009  -0.01301   0.00132  -0.01170  -0.68398
   D21       -0.06043  -0.00007   0.00778   0.00246   0.01022  -0.05021
   D22        3.09268  -0.00006   0.00078   0.00633   0.00710   3.09977
   D23       -3.12931  -0.00001   0.00464  -0.00045   0.00419  -3.12512
   D24        0.02380   0.00000  -0.00236   0.00342   0.00106   0.02486
   D25       -3.09809   0.00015  -0.00033  -0.00605  -0.00640  -3.10449
   D26        0.05461   0.00004  -0.00340  -0.00234  -0.00576   0.04885
   D27       -0.02829   0.00009   0.00264  -0.00317  -0.00052  -0.02881
   D28        3.12441  -0.00002  -0.00042   0.00053   0.00012   3.12453
   D29       -0.00330   0.00013   0.00010   0.00085   0.00095  -0.00235
   D30       -3.13968   0.00008   0.00105   0.00031   0.00135  -3.13833
   D31        0.01953  -0.00014  -0.00170   0.00143  -0.00027   0.01926
   D32       -3.13381  -0.00002   0.00158  -0.00249  -0.00092  -3.13473
   D33       -3.10916   0.00003  -0.00356   0.00301  -0.00055  -3.10971
   D34        0.01884   0.00002   0.00468  -0.00155   0.00313   0.02197
   D35       -0.03862   0.00000  -0.00249   0.00207  -0.00042  -0.03905
   D36        3.05460  -0.00004   0.00645  -0.00427   0.00216   3.05677
   D37        3.11408   0.00004   0.00292  -0.00199   0.00093   3.11502
   D38       -0.03151   0.00000  -0.00280   0.00214  -0.00066  -0.03217
   D39        0.04725   0.00011   0.02112  -0.00273   0.01837   0.06562
   D40       -3.09835   0.00007   0.01540   0.00140   0.01678  -3.08157
   D41        0.04833  -0.00002   0.00186  -0.00258  -0.00072   0.04761
   D42       -3.04519   0.00002  -0.00701   0.00369  -0.00332  -3.04851
   D43        3.11284  -0.00009  -0.01698  -0.00174  -0.01873   3.09411
   D44        0.01932  -0.00005  -0.02585   0.00453  -0.02133  -0.00201
   D45        0.20183  -0.00002  -0.00612   0.00470  -0.00144   0.20039
   D46       -2.98469  -0.00006   0.00210  -0.00114   0.00095  -2.98375
   D47        2.58541  -0.00007   0.00411   0.00455   0.00867   2.59409
   D48       -0.60111  -0.00011   0.01233  -0.00129   0.01105  -0.59006
   D49        1.51897   0.00023  -0.03367  -0.02465  -0.05700   1.46197
   D50       -0.63900   0.00007  -0.03808  -0.02344  -0.06162  -0.70063
   D51       -2.75064   0.00007  -0.04502  -0.02064  -0.06560  -2.81624
   D52       -1.76730   0.00012  -0.00070  -0.00057  -0.00185  -1.76916
   D53       -2.70187   0.00006  -0.03467  -0.02643  -0.05949  -2.76136
   D54        1.42334  -0.00011  -0.03908  -0.02522  -0.06412   1.35922
   D55       -0.68829  -0.00011  -0.04602  -0.02242  -0.06810  -0.75639
   D56        0.29504  -0.00005  -0.00170  -0.00235  -0.00435   0.29070
   D57       -0.58159   0.00015  -0.03796  -0.02359  -0.06028  -0.64187
   D58       -2.73957  -0.00002  -0.04238  -0.02238  -0.06490  -2.80447
   D59        1.43199  -0.00002  -0.04932  -0.01958  -0.06888   1.36311
   D60        2.41532   0.00004  -0.00500   0.00049  -0.00513   2.41019
   D61       -2.81980   0.00010   0.01333   0.00388   0.01723  -2.80257
   D62        1.51657   0.00002   0.01027   0.00160   0.01194   1.52851
   D63        1.37343   0.00005   0.00811   0.00514   0.01357   1.38700
   D64       -0.73746   0.00012   0.01584   0.00378   0.01964  -0.71781
   D65        1.43345   0.00016   0.01164   0.00548   0.01728   1.45073
   D66       -0.51337   0.00008   0.00858   0.00319   0.01199  -0.50138
   D67       -0.65651   0.00012   0.00642   0.00674   0.01362  -0.64289
   D68       -2.76740   0.00018   0.01416   0.00538   0.01969  -2.74770
   D69       -0.68860   0.00010   0.01599   0.00322   0.01933  -0.66927
   D70       -2.63542   0.00002   0.01293   0.00094   0.01404  -2.62138
   D71       -2.77857   0.00006   0.01077   0.00448   0.01567  -2.76289
   D72        1.39373   0.00013   0.01851   0.00312   0.02174   1.41548
   D73       -0.01357  -0.00008   0.00150  -0.00277  -0.00127  -0.01484
   D74        3.12348  -0.00003   0.00068  -0.00229  -0.00161   3.12187
   D75        3.13903  -0.00007  -0.00517   0.00093  -0.00425   3.13477
   D76       -0.00711  -0.00003  -0.00599   0.00140  -0.00459  -0.01170
   D77        0.00211   0.00002  -0.00296   0.00373   0.00076   0.00288
   D78       -3.13494   0.00007   0.00353  -0.00096   0.00257  -3.13237
   D79       -3.13389  -0.00003  -0.00194   0.00314   0.00119  -3.13270
   D80        0.01225   0.00001   0.00454  -0.00155   0.00300   0.01524
   D81       -2.78622   0.00018   0.00811   0.00703   0.01232  -2.77390
   D82       -0.61503   0.00009   0.00659   0.00495   0.01165  -0.60337
   D83        1.47982   0.00013   0.00731   0.00449   0.01111   1.49093
   D84        0.25904  -0.00009  -0.00902  -0.00407  -0.01292   0.24611
   D85        0.22536  -0.00051  -0.12590  -0.08001  -0.20671   0.01865
   D86       -0.40150  -0.00001   0.00236   0.00368   0.00630  -0.39520
   D87       -2.51031  -0.00002  -0.02308  -0.00954  -0.03219  -2.54250
   D88        1.78308   0.00005  -0.03110  -0.00911  -0.03936   1.74372
   D89       -0.67230  -0.00005  -0.02992  -0.01807  -0.04795  -0.72025
   D90        0.85305   0.00000  -0.02385  -0.01582  -0.03942   0.81362
   D91       -2.43523   0.00001  -0.02750  -0.01287  -0.03986  -2.47509
   D92        2.20306  -0.00002  -0.01132  -0.00628  -0.01794   2.18512
   D93       -1.69493  -0.00016  -0.00542  -0.00262  -0.00797  -1.70290
   D94        0.35871  -0.00007  -0.00210  -0.00338  -0.00558   0.35313
   D95        0.24587  -0.00004  -0.00604  -0.00181  -0.00777   0.23810
   D96        2.48214  -0.00022  -0.01086  -0.00163  -0.01225   2.46989
         Item               Value     Threshold  Converged?
 Maximum Force            0.000639     0.000450     NO 
 RMS     Force            0.000169     0.000300     YES
 Maximum Displacement     0.184340     0.001800     NO 
 RMS     Displacement     0.026263     0.001200     NO 
 Predicted change in Energy=-1.432203D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.400419    1.374786    0.255808
      2          8           0        2.576073   -0.626724    2.536389
      3          8           0        3.875766   -1.531551   -1.260969
      4          8           0       -4.006051   -0.579258    1.371708
      5          7           0        0.025332    1.410016    0.038893
      6          7           0       -1.768032    1.607544    1.479593
      7          7           0       -0.629219   -0.734783   -1.088785
      8          7           0       -2.758099   -1.592978   -0.241565
      9          7           0       -1.596985   -2.677088   -2.052701
     10          6           0        2.830009    0.011646    0.198829
     11          6           0        1.292104    1.701749   -0.573963
     12          6           0       -0.800975    0.301982   -0.191961
     13          6           0       -1.916478    0.452159    0.706996
     14          6           0        3.510788   -0.280083    1.540144
     15          6           0        3.831368   -0.149347   -0.951239
     16          6           0       -0.606229    2.147326    1.076196
     17          6           0       -2.972923   -0.538318    0.689624
     18          6           0       -1.638589   -1.642204   -1.094938
     19          1           0        1.959296   -0.684469    0.049888
     20          1           0        1.354699    1.166220   -1.562912
     21          1           0        1.380458    2.822375   -0.696761
     22          1           0        4.130174    0.598315    1.858853
     23          1           0        4.154172   -1.196071    1.423174
     24          1           0        4.848420    0.212624   -0.646292
     25          1           0        3.488828    0.435993   -1.846686
     26          1           0       -0.158138    3.066776    1.468945
     27          1           0       -3.483366   -2.271705   -0.328368
     28          1           0        2.003083    0.138832    2.667865
     29          1           0        4.550129   -1.637814   -1.942273
     30          1           0       -0.731401   -2.764955   -2.540400
     31          1           0       -2.002535   -3.542699   -1.776092
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.039399   0.000000
     3  O    3.595004   4.114345   0.000000
     4  O    6.790168   6.684541   8.364263   0.000000
     5  N    2.385232   4.109997   5.016802   4.688887   0.000000
     6  N    4.350610   4.998001   7.015487   3.130890   2.308850
     7  N    3.928984   4.840192   4.578141   4.181054   2.510032
     8  N    5.972044   6.091310   6.712013   2.277644   4.104158
     9  N    6.142160   6.532852   5.647132   4.683062   4.869405
    10  C    1.430366   2.436428   2.367715   6.961073   3.138030
    11  C    1.422598   4.092023   4.195416   6.087617   1.437154
    12  C    3.405925   4.439689   5.135808   3.673440   1.401363
    13  C    4.437387   4.969273   6.431025   2.423217   2.265938
    14  C    2.370871   1.409381   3.089597   7.524675   4.154346
    15  C    2.414033   3.737272   1.417177   8.185722   4.230589
    16  C    3.210885   4.467053   6.251780   4.368109   1.420737
    17  C    5.720224   5.848906   7.189984   1.238656   3.634417
    18  C    5.219226   5.655184   5.517964   3.580374   3.656536
    19  H    2.116016   2.562506   2.471588   6.110945   2.850826
    20  H    2.108262   4.637959   3.704715   6.355810   2.095813
    21  H    2.010776   4.876375   5.049907   6.698070   2.091007
    22  H    2.482884   2.091651   3.786072   8.235420   4.562985
    23  H    3.323808   2.013405   2.719316   8.183664   5.074963
    24  H    2.856067   3.999690   2.089504   9.115979   5.016514
    25  H    2.546851   4.601503   2.089022   8.219612   4.062012
    26  H    3.298597   4.717763   6.698464   5.301835   2.196261
    27  H    6.946732   6.901420   7.454824   2.455165   5.099109
    28  H    2.739248   0.965235   4.661851   6.189133   3.526883
    29  H    4.304483   4.997761   0.964486   9.236409   5.804144
    30  H    5.896145   6.425356   4.938038   5.550242   4.965459
    31  H    6.906249   6.932824   6.234139   4.764945   5.651177
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657863   0.000000
     8  N    3.766425   2.446714   0.000000
     9  N    5.555577   2.374501   2.409086   0.000000
    10  C    5.032815   3.765815   5.830584   5.647739   0.000000
    11  C    3.686516   3.145348   5.231621   5.450479   2.412221
    12  C    2.331048   1.381548   2.724640   3.601506   3.663476
    13  C    1.397805   2.508126   2.406383   4.184518   4.793894
    14  C    5.606490   4.925208   6.648091   6.689059   1.532217
    15  C    6.352077   4.500943   6.782977   6.088490   1.533393
    16  C    1.343086   3.604751   4.511864   5.834944   4.139884
    17  C    2.584674   2.948608   1.423225   3.740039   5.849561
    18  C    4.147991   1.357306   1.408535   1.410683   4.937350
    19  H    4.603299   2.828342   4.812915   4.586779   1.124678
    20  H    4.382129   2.788285   5.125839   4.870662   2.571636
    21  H    4.015634   4.104370   6.068788   6.399049   3.286865
    22  H    5.995933   5.754784   7.527404   7.669998   2.188672
    23  H    6.552552   5.422505   7.120982   6.881201   2.170486
    24  H    7.088203   5.576550   7.828354   7.202199   2.197409
    25  H    6.330185   4.347809   6.761452   5.966508   2.190490
    26  H    2.172839   4.606056   5.603476   6.889430   4.458255
    27  H    4.610821   3.329642   0.997105   2.587681   6.734266
    28  H    4.217869   4.669544   5.842328   6.570665   2.606937
    29  H    7.884205   5.326308   7.503640   6.235327   3.203725
    30  H    6.029403   2.497844   3.281109   0.997399   5.281717
    31  H    6.097498   3.200434   2.593658   0.995121   6.315629
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546813   0.000000
    13  C    3.673871   1.440494   0.000000
    14  C    3.649611   4.682978   5.539451   0.000000
    15  C    3.164925   4.715803   6.012427   2.515323   0.000000
    16  C    2.554454   2.247542   2.174087   4.801811   5.392352
    17  C    4.980463   2.490111   1.448248   6.544354   7.010143
    18  C    4.476874   2.301483   2.776787   5.942651   5.671834
    19  H    2.555068   2.941202   4.092107   2.188953   2.189352
    20  H    1.126379   2.696914   4.045115   4.045919   2.870322
    21  H    1.130791   3.371328   4.296305   4.378046   3.860421
    22  H    3.897537   5.348820   6.157120   1.121070   2.923166
    23  H    4.536227   5.422758   6.331064   1.125460   2.614894
    24  H    3.856178   5.668339   6.903087   2.610081   1.121789
    25  H    2.836822   4.599836   5.978201   3.461772   1.123291
    26  H    2.853064   3.288759   3.241689   4.966644   5.667177
    27  H    6.217215   3.719905   3.308558   7.508400   7.641839
    28  H    3.668467   4.008486   4.393875   1.928838   4.064921
    29  H    4.862066   5.954890   7.294081   3.879548   1.927252
    30  H    5.283265   3.863432   4.722267   6.389177   5.494152
    31  H    6.309041   4.328370   4.704468   7.213793   6.799239
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600467   0.000000
    18  C    4.487776   2.486699   0.000000
    19  H    3.956551   4.975682   3.895210   0.000000
    20  H    3.431137   5.167947   4.131103   2.528183   0.000000
    21  H    2.746997   5.671705   5.404225   3.631872   1.869152
    22  H    5.044353   7.287867   6.857363   3.103321   4.442324
    23  H    5.827531   7.194874   6.332141   2.639154   4.725905
    24  H    6.038480   7.970068   6.761875   3.104268   3.735723
    25  H    5.314264   7.009735   5.583407   2.681771   2.273383
    26  H    1.095639   4.639726   5.562348   4.535316   3.884964
    27  H    5.456973   2.074004   2.094541   5.681986   6.062202
    28  H    3.657317   5.397463   5.531053   2.744731   4.401750
    29  H    7.072940   8.045626   6.246457   3.404407   4.268172
    30  H    6.101307   4.518339   2.042772   4.275262   4.556471
    31  H    6.516257   4.005960   2.051416   5.215341   5.787087
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.363317   0.000000
    23  H    5.323112   1.846676   0.000000
    24  H    4.340520   2.634461   2.597901   0.000000
    25  H    3.385613   3.764132   3.714606   1.827383   0.000000
    26  H    2.667825   4.963360   6.063826   6.138896   5.587020
    27  H    7.052811   8.425375   7.909291   8.700094   7.632065
    28  H    4.348537   2.321667   2.821064   4.368641   4.762028
    29  H    5.611720   4.430033   3.417332   2.278742   2.331560
    30  H    6.251176   7.368848   6.483837   6.602123   5.342064
    31  H    7.288605   8.244449   7.324412   7.893953   6.781596
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541166   0.000000
    28  H    3.831599   6.699942   0.000000
    29  H    7.479128   8.218489   5.558533   0.000000
    30  H    7.100180   3.565065   6.560137   5.433486   0.000000
    31  H    7.590601   2.429854   7.024770   6.825952   1.674764
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.279361   -1.096264   -0.680874
      2          8           0       -2.240361   -0.976965    2.355932
      3          8           0       -3.474356    2.210958    0.066339
      4          8           0        4.296224   -0.747242    0.976305
      5          7           0        0.079088   -1.155684   -1.032325
      6          7           0        1.855513   -2.345153   -0.160393
      7          7           0        0.932018    1.166101   -0.605610
      8          7           0        3.141246    1.142761    0.445664
      9          7           0        2.078059    3.205823   -0.200174
     10          6           0       -2.573682    0.023220    0.159410
     11          6           0       -1.214872   -0.904072   -1.604839
     12          6           0        1.008228   -0.212938   -0.572167
     13          6           0        2.110540   -0.975683   -0.044763
     14          6           0       -3.212214   -0.549456    1.429059
     15          6           0       -3.563279    0.944665   -0.563729
     16          6           0        0.643313   -2.424804   -0.733201
     17          6           0        3.258826   -0.274854    0.491614
     18          6           0        2.025403    1.799045   -0.109454
     19          1           0       -1.640098    0.592928    0.421622
     20          1           0       -1.232297    0.138161   -2.031660
     21          1           0       -1.413599   -1.685898   -2.397268
     22          1           0       -3.912248   -1.384998    1.167105
     23          1           0       -3.763589    0.277712    1.956731
     24          1           0       -4.608533    0.545028   -0.485338
     25          1           0       -3.286689    1.033245   -1.648825
     26          1           0        0.110292   -3.350977   -0.975101
     27          1           0        3.928864    1.670179    0.755030
     28          1           0       -1.744181   -1.692077    1.938681
     29          1           0       -4.140291    2.771016   -0.349714
     30          1           0        1.221522    3.643102   -0.464625
     31          1           0        2.568634    3.671013    0.530032
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6048268      0.2695132      0.2250426
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.8004419294 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143710620119     A.U. after   13 cycles
             Convg  =    0.7408D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000131649    0.000372920   -0.000125680
      2        8          -0.000348996    0.001636147    0.000008674
      3        8           0.000040039   -0.000321565   -0.000316976
      4        8          -0.000080728    0.000061855    0.000004773
      5        7           0.000168813    0.000153999   -0.000468630
      6        7           0.000419801    0.000062697    0.000270168
      7        7          -0.000099575   -0.000164581   -0.000069217
      8        7          -0.000215733    0.000092643   -0.000267191
      9        7          -0.000259970   -0.000093663   -0.000430442
     10        6          -0.000043854   -0.000679300   -0.000112391
     11        6           0.000081029   -0.000453916    0.000596737
     12        6          -0.000106125    0.000053610    0.000300107
     13        6           0.000024605   -0.000228795   -0.000381951
     14        6           0.000658289   -0.003218862   -0.000215918
     15        6          -0.000371123    0.000571298   -0.000455982
     16        6          -0.000575162    0.000112943    0.000030917
     17        6           0.000140671    0.000086490    0.000171741
     18        6           0.000269523    0.000273933    0.000420229
     19        1           0.000197375    0.000289594    0.000092393
     20        1          -0.000007111   -0.000069531   -0.000136290
     21        1          -0.000003272    0.000032062    0.000039358
     22        1          -0.000095218    0.000232984    0.000248737
     23        1           0.000209521    0.000758311    0.000150350
     24        1          -0.000043021    0.000676902    0.000270015
     25        1          -0.000019542   -0.000052006    0.000171160
     26        1           0.000042917   -0.000019942   -0.000043421
     27        1           0.000083945   -0.000087854    0.000091817
     28        1          -0.000313715    0.000118279    0.000097732
     29        1          -0.000077991   -0.000091593    0.000000269
     30        1           0.000124229    0.000022246   -0.000067545
     31        1           0.000068728   -0.000127306    0.000126456
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003218862 RMS     0.000457187

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000513024 RMS     0.000124981
 Search for a local minimum.
 Step number  33 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   31   32   33
 DE= -1.82D-04 DEPred=-1.43D-04 R= 1.27D+00
 SS=  1.41D+00  RLast= 3.94D-01 DXNew= 3.5676D+00 1.1828D+00
 Trust test= 1.27D+00 RLast= 3.94D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00068   0.00255   0.00339   0.00591   0.00740
     Eigenvalues ---    0.00823   0.01292   0.01380   0.01512   0.01627
     Eigenvalues ---    0.01909   0.01927   0.01994   0.02047   0.02133
     Eigenvalues ---    0.02197   0.02245   0.02417   0.02422   0.03513
     Eigenvalues ---    0.03716   0.03850   0.03934   0.04336   0.04930
     Eigenvalues ---    0.05210   0.05587   0.06400   0.06501   0.07474
     Eigenvalues ---    0.07827   0.08067   0.08561   0.10388   0.11171
     Eigenvalues ---    0.12236   0.12576   0.13941   0.14587   0.15371
     Eigenvalues ---    0.15967   0.16017   0.16422   0.16659   0.17351
     Eigenvalues ---    0.21245   0.23088   0.23914   0.24225   0.24470
     Eigenvalues ---    0.25023   0.25100   0.25336   0.26144   0.26574
     Eigenvalues ---    0.27804   0.29212   0.31065   0.32030   0.34111
     Eigenvalues ---    0.34267   0.34804   0.34954   0.35859   0.36469
     Eigenvalues ---    0.38436   0.40296   0.42497   0.43403   0.44095
     Eigenvalues ---    0.44585   0.45093   0.45304   0.45591   0.46948
     Eigenvalues ---    0.49305   0.50632   0.51906   0.52988   0.53194
     Eigenvalues ---    0.53387   0.55601   0.58145   0.60505   0.67751
     Eigenvalues ---    0.87277   0.981791000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-1.15831965D-05.
 DIIS coeffs:      1.08484      0.72209     -0.75687     -0.69781      0.64776
 Iteration  1 RMS(Cart)=  0.01454131 RMS(Int)=  0.00053716
 Iteration  2 RMS(Cart)=  0.00050121 RMS(Int)=  0.00034673
 Iteration  3 RMS(Cart)=  0.00000103 RMS(Int)=  0.00034673
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00034673
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70300   0.00002  -0.00074   0.00108   0.00034   2.70334
    R2        2.68832  -0.00024   0.00118  -0.00108   0.00010   2.68842
    R3        2.66334   0.00008   0.00042  -0.00023   0.00020   2.66354
    R4        1.82403   0.00029  -0.00013   0.00045   0.00032   1.82435
    R5        2.67808   0.00047  -0.00212   0.00157  -0.00055   2.67753
    R6        1.82261  -0.00004   0.00041  -0.00036   0.00005   1.82266
    R7        2.34072   0.00007  -0.00041   0.00031  -0.00009   2.34063
    R8        2.71583  -0.00018   0.00136  -0.00129   0.00007   2.71590
    R9        2.64819   0.00001   0.00023  -0.00011   0.00011   2.64831
   R10        2.68480   0.00016  -0.00062   0.00035  -0.00027   2.68453
   R11        2.64147   0.00018  -0.00079   0.00052  -0.00026   2.64120
   R12        2.53806  -0.00029   0.00053  -0.00024   0.00029   2.53836
   R13        2.61075   0.00008  -0.00059   0.00070   0.00010   2.61085
   R14        2.56494  -0.00015   0.00039  -0.00037   0.00003   2.56496
   R15        2.68951   0.00011   0.00024  -0.00067  -0.00041   2.68909
   R16        2.66175   0.00006   0.00027   0.00066   0.00093   2.66268
   R17        1.88425  -0.00001   0.00048  -0.00043   0.00005   1.88431
   R18        2.66580   0.00040  -0.00109   0.00062  -0.00047   2.66534
   R19        1.88481   0.00014  -0.00015   0.00005  -0.00010   1.88472
   R20        1.88051   0.00012  -0.00007  -0.00005  -0.00012   1.88039
   R21        2.89547  -0.00007   0.00084  -0.00044   0.00024   2.89571
   R22        2.89769  -0.00006  -0.00068  -0.00038  -0.00065   2.89704
   R23        2.12533  -0.00034  -0.00002  -0.00046  -0.00048   2.12485
   R24        2.12855   0.00015  -0.00094   0.00119   0.00025   2.12880
   R25        2.13688   0.00003  -0.00152   0.00138  -0.00014   2.13674
   R26        2.72214  -0.00018   0.00065  -0.00064   0.00000   2.72214
   R27        2.73679  -0.00010  -0.00026   0.00025  -0.00001   2.73678
   R28        2.11852   0.00002  -0.00282   0.00252  -0.00012   2.11839
   R29        2.12681  -0.00051   0.00088  -0.00155  -0.00067   2.12614
   R30        4.93234   0.00004  -0.00808  -0.00376  -0.01210   4.92024
   R31        5.52398   0.00023  -0.01397  -0.02144  -0.03556   5.48842
   R32        2.11987   0.00025  -0.00309   0.00170  -0.00090   2.11897
   R33        2.12271  -0.00016   0.00057  -0.00044   0.00012   2.12284
   R34        2.07046  -0.00001  -0.00012   0.00008  -0.00004   2.07042
    A1        2.01505  -0.00042   0.00068  -0.00199  -0.00131   2.01374
    A2        1.87016   0.00031   0.00002  -0.00013  -0.00011   1.87005
    A3        1.85850   0.00019  -0.00054   0.00053  -0.00002   1.85848
    A4        2.22685   0.00006  -0.00078   0.00041  -0.00032   2.22653
    A5        2.21159   0.00000   0.00018   0.00036   0.00060   2.21219
    A6        1.84263  -0.00005   0.00044  -0.00054  -0.00008   1.84255
    A7        1.83180   0.00000   0.00017  -0.00046  -0.00029   1.83151
    A8        1.99565   0.00000   0.00012  -0.00034  -0.00022   1.99544
    A9        2.14393  -0.00005   0.00069  -0.00065   0.00001   2.14394
   A10        2.03934   0.00004  -0.00116   0.00108  -0.00015   2.03919
   A11        2.09623   0.00001  -0.00017   0.00003  -0.00021   2.09602
   A12        2.00667  -0.00004   0.00115  -0.00024   0.00090   2.00757
   A13        2.02349  -0.00008   0.00119   0.00006   0.00124   2.02473
   A14        1.99650   0.00002   0.00082  -0.00017   0.00063   1.99714
   A15        1.85461  -0.00011   0.00122  -0.00126  -0.00012   1.85449
   A16        1.90293  -0.00005  -0.00185  -0.00052  -0.00202   1.90091
   A17        1.94187   0.00004   0.00187  -0.00132   0.00047   1.94234
   A18        1.92456   0.00018   0.00013   0.00069   0.00040   1.92495
   A19        1.91991  -0.00002  -0.00138   0.00120   0.00012   1.92003
   A20        1.91906  -0.00002   0.00004   0.00114   0.00109   1.92015
   A21        1.97287   0.00015  -0.00116   0.00102  -0.00014   1.97273
   A22        1.93858  -0.00001   0.00067  -0.00127  -0.00059   1.93798
   A23        1.80312  -0.00007  -0.00047   0.00053   0.00006   1.80318
   A24        1.90380  -0.00004   0.00077  -0.00027   0.00050   1.90430
   A25        1.89267  -0.00006   0.00084  -0.00050   0.00034   1.89302
   A26        1.95140   0.00003  -0.00076   0.00057  -0.00019   1.95121
   A27        2.24848  -0.00001  -0.00011  -0.00014  -0.00025   2.24822
   A28        1.84562   0.00002  -0.00050   0.00043  -0.00008   1.84554
   A29        2.18905  -0.00001   0.00065  -0.00029   0.00035   2.18940
   A30        1.92716   0.00000   0.00016   0.00010   0.00026   1.92742
   A31        2.27759  -0.00009   0.00043  -0.00051  -0.00008   2.27751
   A32        2.07842   0.00008  -0.00059   0.00041  -0.00018   2.07824
   A33        1.95083   0.00003  -0.00464   0.00059  -0.00231   1.94853
   A34        1.93711  -0.00010   0.00163  -0.00137   0.00013   1.93724
   A35        1.82598   0.00017  -0.00062   0.00372   0.00180   1.82778
   A36        2.93361   0.00004   0.00301   0.00919   0.00927   2.94288
   A37        1.92321   0.00001   0.00198  -0.00125   0.00042   1.92363
   A38        1.89439   0.00009  -0.00116   0.00187   0.00032   1.89471
   A39        0.99851  -0.00003  -0.00018   0.00146   0.00169   1.00020
   A40        1.92987  -0.00018   0.00270  -0.00334  -0.00031   1.92956
   A41        1.37667   0.00001  -0.00969  -0.01525  -0.02477   1.35190
   A42        1.34242  -0.00004   0.01297   0.01155   0.02396   1.36638
   A43        1.86166   0.00005   0.00127  -0.00095   0.00028   1.86194
   A44        2.04469   0.00014   0.00193   0.00247   0.00439   2.04908
   A45        1.92380   0.00003   0.00313  -0.00101   0.00191   1.92571
   A46        1.92151  -0.00008   0.00135  -0.00147  -0.00010   1.92140
   A47        0.82153  -0.00009   0.00458   0.00639   0.01094   0.83247
   A48        1.93296  -0.00014  -0.00297   0.00015  -0.00263   1.93033
   A49        1.92201   0.00002  -0.00176   0.00165  -0.00009   1.92192
   A50        1.11906  -0.00006  -0.00732  -0.00677  -0.01389   1.10517
   A51        2.29724  -0.00007  -0.00225   0.00055  -0.00170   2.29554
   A52        1.90184   0.00011  -0.00092   0.00156   0.00062   1.90246
   A53        1.97714   0.00004  -0.00022   0.00049   0.00026   1.97739
   A54        2.11230  -0.00008   0.00116  -0.00065   0.00051   2.11282
   A55        2.19368   0.00005  -0.00091   0.00016  -0.00075   2.19293
   A56        2.05070   0.00006  -0.00009   0.00049   0.00039   2.05109
   A57        2.24519  -0.00002   0.00013  -0.00067  -0.00054   2.24465
   A58        1.98728  -0.00004  -0.00006   0.00019   0.00015   1.98743
   A59        2.17117   0.00002  -0.00088   0.00070  -0.00016   2.17101
   A60        2.06189  -0.00003   0.00066  -0.00073  -0.00009   2.06180
   A61        2.04926   0.00001   0.00038   0.00002   0.00038   2.04964
   A62        1.01199  -0.00002   0.00597   0.00994   0.01588   1.02787
   A63        1.26838   0.00005   0.00379   0.00173   0.00543   1.27380
    D1       -2.69068   0.00014   0.01350  -0.00524   0.00804  -2.68264
    D2        1.51839   0.00002   0.01364  -0.00508   0.00869   1.52709
    D3       -0.60108   0.00006   0.01361  -0.00531   0.00838  -0.59271
    D4        1.47446   0.00002  -0.00140   0.00115  -0.00025   1.47421
    D5       -0.67214  -0.00003  -0.00207   0.00171  -0.00036  -0.67250
    D6       -2.76683  -0.00001  -0.00123   0.00136   0.00013  -2.76670
    D7       -1.09693  -0.00001   0.00750   0.00439   0.01133  -1.08561
    D8        1.05783  -0.00006   0.00800   0.00219   0.01030   1.06813
    D9        3.13963  -0.00023   0.01166  -0.00030   0.01105  -3.13250
   D10       -1.46953   0.00044   0.07027   0.08103   0.15207  -1.31747
   D11       -3.07518   0.00004   0.00422   0.00563   0.00983  -3.06535
   D12       -2.20605  -0.00005   0.00979   0.01231   0.02208  -2.18396
   D13       -0.97566  -0.00008   0.00316   0.00467   0.00790  -0.96776
   D14        1.12293   0.00002   0.00484   0.00502   0.00982   1.13275
   D15       -1.75705  -0.00001  -0.01097   0.00286  -0.00811  -1.76515
   D16        0.40873   0.00005  -0.01033   0.00173  -0.00860   0.40014
   D17        2.53777   0.00002  -0.01028   0.00196  -0.00832   2.52946
   D18        1.30439  -0.00006  -0.01150   0.00729  -0.00421   1.30018
   D19       -2.81302  -0.00001  -0.01086   0.00617  -0.00470  -2.81771
   D20       -0.68398  -0.00003  -0.01081   0.00639  -0.00442  -0.68839
   D21       -0.05021  -0.00011   0.00194   0.00198   0.00392  -0.04629
   D22        3.09977  -0.00011  -0.00185   0.00296   0.00111   3.10088
   D23       -3.12512  -0.00007   0.00238  -0.00173   0.00064  -3.12448
   D24        0.02486  -0.00007  -0.00141  -0.00075  -0.00217   0.02270
   D25       -3.10449   0.00018   0.00293  -0.00349  -0.00057  -3.10506
   D26        0.04885   0.00002  -0.00007  -0.00280  -0.00288   0.04596
   D27       -0.02881   0.00014   0.00243   0.00018   0.00262  -0.02619
   D28        3.12453  -0.00002  -0.00056   0.00087   0.00031   3.12483
   D29       -0.00235   0.00010   0.00134  -0.00096   0.00038  -0.00197
   D30       -3.13833   0.00006   0.00157  -0.00046   0.00110  -3.13723
   D31        0.01926  -0.00015  -0.00233   0.00048  -0.00185   0.01741
   D32       -3.13473   0.00001   0.00085  -0.00024   0.00060  -3.13413
   D33       -3.10971   0.00001  -0.00153   0.00049  -0.00104  -3.11075
   D34        0.02197   0.00000   0.00293  -0.00066   0.00228   0.02425
   D35       -0.03905   0.00000  -0.00131  -0.00023  -0.00155  -0.04059
   D36        3.05677  -0.00006   0.00241  -0.00050   0.00191   3.05867
   D37        3.11502   0.00000   0.00199  -0.00205  -0.00005   3.11496
   D38       -0.03217   0.00004  -0.00120   0.00075  -0.00044  -0.03261
   D39        0.06562  -0.00007   0.01208  -0.00784   0.00422   0.06984
   D40       -3.08157  -0.00003   0.00889  -0.00504   0.00383  -3.07774
   D41        0.04761  -0.00002   0.00060   0.00015   0.00075   0.04836
   D42       -3.04851   0.00004  -0.00311   0.00043  -0.00267  -3.05118
   D43        3.09411   0.00005  -0.00983   0.00618  -0.00366   3.09045
   D44       -0.00201   0.00011  -0.01354   0.00646  -0.00708  -0.00909
   D45        0.20039   0.00001  -0.00426   0.00264  -0.00163   0.19876
   D46       -2.98375  -0.00004  -0.00084   0.00241   0.00157  -2.98218
   D47        2.59409  -0.00010  -0.00013   0.00214   0.00202   2.59610
   D48       -0.59006  -0.00015   0.00329   0.00192   0.00521  -0.58484
   D49        1.46197  -0.00008  -0.01417  -0.02383  -0.03725   1.42472
   D50       -0.70063   0.00002  -0.01444  -0.02158  -0.03608  -0.73671
   D51       -2.81624   0.00019  -0.01830  -0.01789  -0.03616  -2.85240
   D52       -1.76916   0.00003   0.00094  -0.00224  -0.00164  -1.77080
   D53       -2.76136  -0.00012  -0.01562  -0.02482  -0.03951  -2.80087
   D54        1.35922  -0.00001  -0.01589  -0.02256  -0.03835   1.32088
   D55       -0.75639   0.00016  -0.01975  -0.01887  -0.03842  -0.79481
   D56        0.29070   0.00000  -0.00050  -0.00322  -0.00390   0.28679
   D57       -0.64187  -0.00005  -0.01639  -0.02216  -0.03781  -0.67968
   D58       -2.80447   0.00006  -0.01666  -0.01991  -0.03665  -2.84111
   D59        1.36311   0.00023  -0.02052  -0.01622  -0.03672   1.32639
   D60        2.41019   0.00007  -0.00127  -0.00056  -0.00220   2.40799
   D61       -2.80257   0.00006   0.00574   0.00533   0.01107  -2.79150
   D62        1.52851  -0.00009   0.00438   0.00144   0.00588   1.53439
   D63        1.38700   0.00006   0.00284   0.00705   0.01007   1.39708
   D64       -0.71781   0.00001   0.00714   0.00392   0.01106  -0.70675
   D65        1.45073   0.00012   0.00529   0.00677   0.01216   1.46289
   D66       -0.50138  -0.00003   0.00394   0.00288   0.00697  -0.49441
   D67       -0.64289   0.00013   0.00240   0.00848   0.01117  -0.63172
   D68       -2.74770   0.00007   0.00670   0.00535   0.01215  -2.73555
   D69       -0.66927   0.00005   0.00690   0.00408   0.01104  -0.65824
   D70       -2.62138  -0.00009   0.00555   0.00019   0.00585  -2.61553
   D71       -2.76289   0.00006   0.00400   0.00579   0.01004  -2.75285
   D72        1.41548   0.00000   0.00831   0.00266   0.01103   1.42651
   D73       -0.01484  -0.00002   0.00010   0.00108   0.00119  -0.01365
   D74        3.12187   0.00001  -0.00010   0.00065   0.00055   3.12242
   D75        3.13477  -0.00002  -0.00351   0.00202  -0.00150   3.13328
   D76       -0.01170   0.00001  -0.00371   0.00158  -0.00213  -0.01383
   D77        0.00288   0.00005  -0.00132   0.00116  -0.00016   0.00271
   D78       -3.13237   0.00001   0.00229  -0.00202   0.00027  -3.13209
   D79       -3.13270   0.00001  -0.00108   0.00170   0.00061  -3.13208
   D80        0.01524  -0.00003   0.00254  -0.00148   0.00105   0.01630
   D81       -2.77390   0.00012   0.00675   0.00632   0.01122  -2.76267
   D82       -0.60337   0.00008   0.00336   0.00521   0.00865  -0.59472
   D83        1.49093   0.00008   0.00494   0.00460   0.00912   1.50005
   D84        0.24611   0.00005  -0.00410  -0.00239  -0.00638   0.23973
   D85        0.01865  -0.00041  -0.06932  -0.08143  -0.15114  -0.13249
   D86       -0.39520   0.00009   0.00074   0.00521   0.00611  -0.38909
   D87       -2.54250   0.00007  -0.01034  -0.00581  -0.01591  -2.55842
   D88        1.74372   0.00026  -0.01275  -0.00376  -0.01601   1.72772
   D89       -0.72025   0.00006  -0.01210  -0.01359  -0.02564  -0.74589
   D90        0.81362  -0.00005  -0.00968  -0.01383  -0.02335   0.79028
   D91       -2.47509   0.00010  -0.01193  -0.00847  -0.02012  -2.49521
   D92        2.18512  -0.00002  -0.00500  -0.00458  -0.00976   2.17536
   D93       -1.70290  -0.00010  -0.00266  -0.00254  -0.00516  -1.70806
   D94        0.35313  -0.00011  -0.00095  -0.00424  -0.00525   0.34788
   D95        0.23810   0.00003  -0.00302  -0.00076  -0.00376   0.23433
   D96        2.46989  -0.00010  -0.00568  -0.00108  -0.00662   2.46327
         Item               Value     Threshold  Converged?
 Maximum Force            0.000513     0.000450     NO 
 RMS     Force            0.000125     0.000300     YES
 Maximum Displacement     0.114221     0.001800     NO 
 RMS     Displacement     0.014773     0.001200     NO 
 Predicted change in Energy=-6.804340D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.402086    1.372919    0.252778
      2          8           0        2.561403   -0.583247    2.542326
      3          8           0        3.877034   -1.525445   -1.272024
      4          8           0       -4.003473   -0.585280    1.378540
      5          7           0        0.026438    1.403411    0.041734
      6          7           0       -1.763019    1.597875    1.488016
      7          7           0       -0.633310   -0.736692   -1.091712
      8          7           0       -2.761324   -1.595195   -0.241634
      9          7           0       -1.604049   -2.676120   -2.057771
     10          6           0        2.832469    0.009808    0.196550
     11          6           0        1.291129    1.696205   -0.574988
     12          6           0       -0.802393    0.297698   -0.191562
     13          6           0       -1.914754    0.445613    0.711655
     14          6           0        3.506836   -0.282863    1.541041
     15          6           0        3.839663   -0.146471   -0.948604
     16          6           0       -0.602186    2.138373    1.082284
     17          6           0       -2.972402   -0.543556    0.693486
     18          6           0       -1.643924   -1.642742   -1.098674
     19          1           0        1.963298   -0.686684    0.042385
     20          1           0        1.352909    1.158488   -1.562951
     21          1           0        1.377354    2.816600   -0.700678
     22          1           0        4.154131    0.580166    1.845739
     23          1           0        4.120895   -1.219886    1.437197
     24          1           0        4.855458    0.207083   -0.631587
     25          1           0        3.506529    0.450074   -1.840280
     26          1           0       -0.152380    3.055857    1.477608
     27          1           0       -3.489234   -2.270766   -0.331219
     28          1           0        2.007251    0.199275    2.654473
     29          1           0        4.561200   -1.630557   -1.943704
     30          1           0       -0.739637   -2.764154   -2.547409
     31          1           0       -2.011896   -3.541486   -1.784015
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    3.015626   0.000000
     3  O    3.591797   4.143415   0.000000
     4  O    6.792132   6.667233   8.367305   0.000000
     5  N    2.385199   4.077477   5.013108   4.688509   0.000000
     6  N    4.350232   4.956762   7.013070   3.130140   2.309048
     7  N    3.933412   4.841070   4.582341   4.181276   2.509981
     8  N    5.976198   6.091461   6.718212   2.277680   4.104089
     9  N    6.146744   6.549198   5.655416   4.683704   4.869187
    10  C    1.430546   2.434719   2.367452   6.962854   3.136863
    11  C    1.422651   4.065359   4.189487   6.087220   1.437191
    12  C    3.409138   4.423272   5.136954   3.673116   1.401423
    13  C    4.439095   4.944278   6.431552   2.422854   2.265920
    14  C    2.371014   1.409485   3.097481   7.518152   4.147845
    15  C    2.412155   3.743169   1.416886   8.192858   4.233626
    16  C    3.209306   4.421225   6.247379   4.367472   1.420592
    17  C    5.722955   5.834618   7.193199   1.238607   3.634350
    18  C    5.224062   5.662525   5.524925   3.580822   3.656458
    19  H    2.116308   2.572573   2.468518   6.115386   2.849548
    20  H    2.107990   4.620325   3.695856   6.354834   2.096312
    21  H    2.010813   4.845411   5.042638   6.696957   2.091233
    22  H    2.497127   2.091781   3.772377   8.253668   4.579303
    23  H    3.328632   2.014606   2.737282   8.149326   5.059010
    24  H    2.856626   3.995127   2.090246   9.118613   5.020359
    25  H    2.540143   4.600897   2.088747   8.236072   4.069627
    26  H    3.295115   4.662759   6.692159   5.300812   2.196427
    27  H    6.951628   6.907618   7.463412   2.455318   5.098884
    28  H    2.702125   0.965403   4.678475   6.194540   3.492846
    29  H    4.301996   5.022002   0.964513   9.245730   5.806117
    30  H    5.901427   6.446598   4.947187   5.550964   4.965796
    31  H    6.912534   6.955822   6.245483   4.765217   5.651563
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658065   0.000000
     8  N    3.766164   2.447061   0.000000
     9  N    5.555619   2.374234   2.409572   0.000000
    10  C    5.030741   3.772069   5.835971   5.654986   0.000000
    11  C    3.686933   3.144750   5.231330   5.449580   2.411418
    12  C    2.331147   1.381601   2.724512   3.601247   3.666843
    13  C    1.397665   2.508401   2.406312   4.184671   4.794933
    14  C    5.595656   4.927286   6.647554   6.693301   1.532345
    15  C    6.353732   4.514014   6.794971   6.104373   1.533049
    16  C    1.343240   3.604612   4.511560   5.834640   4.136686
    17  C    2.584494   2.948828   1.423006   3.740272   5.852323
    18  C    4.148101   1.357320   1.409028   1.410435   4.944353
    19  H    4.603748   2.833910   4.819555   4.592873   1.124422
    20  H    4.382975   2.785469   5.124018   4.867511   2.569905
    21  H    4.017165   4.101409   6.066573   6.395345   3.286406
    22  H    6.014679   5.769083   7.544060   7.680978   2.189046
    23  H    6.524018   5.406599   7.093960   6.863702   2.170574
    24  H    7.087402   5.588291   7.836813   7.216100   2.194815
    25  H    6.337440   4.371159   6.784157   5.994864   2.190175
    26  H    2.172552   4.606097   5.603095   6.889253   4.452960
    27  H    4.610403   3.329870   0.997133   2.588284   6.741178
    28  H    4.187080   4.677873   5.860620   6.596562   2.599667
    29  H    7.886395   5.339271   7.517823   6.254320   3.203122
    30  H    6.029865   2.498193   3.281812   0.997348   5.290002
    31  H    6.097635   3.201040   2.593961   0.995058   6.324729
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546698   0.000000
    13  C    3.673842   1.440495   0.000000
    14  C    3.647416   4.680643   5.532829   0.000000
    15  C    3.167029   4.724307   6.018333   2.515493   0.000000
    16  C    2.554741   2.247410   2.173853   4.791336   5.392127
    17  C    4.980286   2.489971   1.448242   6.539635   7.018430
    18  C    4.476310   2.301377   2.777025   5.945393   5.686042
    19  H    2.551690   2.944960   4.095034   2.188961   2.189665
    20  H    1.126511   2.695736   4.044705   4.043719   2.874767
    21  H    1.130715   3.369772   4.295839   4.377975   3.860599
    22  H    3.911808   5.366332   6.175404   1.121005   2.904349
    23  H    4.534319   5.403211   6.303123   1.125106   2.631227
    24  H    3.863306   5.675660   6.906299   2.603678   1.121312
    25  H    2.839332   4.616091   5.991886   3.459845   1.123357
    26  H    2.854036   3.288782   3.241299   4.953881   5.663728
    27  H    6.216764   3.719627   3.308367   7.510134   7.655489
    28  H    3.630847   4.000463   4.383759   1.928975   4.057023
    29  H    4.861491   5.962910   7.300643   3.882191   1.927006
    30  H    5.282922   3.863793   4.722818   6.395683   5.511663
    31  H    6.309131   4.328757   4.704760   7.220182   6.816508
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600255   0.000000
    18  C    4.487609   2.486946   0.000000
    19  H    3.955255   4.980517   3.902322   0.000000
    20  H    3.432176   5.166892   4.128372   2.520781   0.000000
    21  H    2.749094   5.670513   5.401135   3.628839   1.869076
    22  H    5.062946   7.306018   6.872287   3.107530   4.449771
    23  H    5.806149   7.164174   6.312099   2.623934   4.724331
    24  H    6.037641   7.974626   6.773625   3.101234   3.747061
    25  H    5.317261   7.027362   5.608657   2.686672   2.284041
    26  H    1.095620   4.639305   5.562263   4.532391   3.887274
    27  H    5.456514   2.073738   2.094891   5.690255   6.059975
    28  H    3.611238   5.403166   5.550695   2.758597   4.374348
    29  H    7.072622   8.055526   6.262411   3.403607   4.268124
    30  H    6.101503   4.518816   2.043070   4.281212   4.553574
    31  H    6.516422   4.006016   2.051907   5.223773   5.784509
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.381366   0.000000
    23  H    5.328297   1.846131   0.000000
    24  H    4.348742   2.601575   2.618338   0.000000
    25  H    3.381202   3.744735   3.729352   1.827455   0.000000
    26  H    2.672501   4.981024   6.045204   6.135361   5.584452
    27  H    7.049927   8.443221   7.883255   8.709985   7.656431
    28  H    4.301651   2.325559   2.821927   4.348625   4.744844
    29  H    5.608850   4.406004   3.434095   2.277094   2.334963
    30  H    6.247951   7.377886   6.471988   6.618438   5.372264
    31  H    7.286007   8.257301   7.305968   7.908250   6.810928
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540594   0.000000
    28  H    3.769493   6.725088   0.000000
    29  H    7.475673   8.235257   5.569037   0.000000
    30  H    7.100575   3.565840   6.586872   5.454208   0.000000
    31  H    7.590845   2.430611   7.060242   6.847098   1.675010
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.285121   -1.082438   -0.685928
      2          8           0       -2.227738   -1.028708    2.328674
      3          8           0       -3.472370    2.220167    0.078431
      4          8           0        4.294218   -0.762536    0.970280
      5          7           0        0.073543   -1.143945   -1.035349
      6          7           0        1.845875   -2.344666   -0.170010
      7          7           0        0.936679    1.172415   -0.600060
      8          7           0        3.147257    1.134918    0.448770
      9          7           0        2.090315    3.205553   -0.184779
     10          6           0       -2.576210    0.030568    0.164336
     11          6           0       -1.219180   -0.883782   -1.606927
     12          6           0        1.007798   -0.207096   -0.573324
     13          6           0        2.106820   -0.976892   -0.049311
     14          6           0       -3.206717   -0.552533    1.433405
     15          6           0       -3.571716    0.953295   -0.548252
     16          6           0        0.633188   -2.416546   -0.743173
     17          6           0        3.258696   -0.283159    0.488575
     18          6           0        2.033468    1.798647   -0.102863
     19          1           0       -1.642472    0.600072    0.425342
     20          1           0       -1.234371    0.162787   -2.023448
     21          1           0       -1.419027   -1.657113   -2.407264
     22          1           0       -3.935305   -1.361854    1.167303
     23          1           0       -3.723915    0.277218    1.990077
     24          1           0       -4.615406    0.553815   -0.456233
     25          1           0       -3.307691    1.039506   -1.636732
     26          1           0        0.096313   -3.339740   -0.987837
     27          1           0        3.938869    1.657486    0.756256
     28          1           0       -1.754483   -1.740850    1.880470
     29          1           0       -4.147844    2.778488   -0.324430
     30          1           0        1.235268    3.647876   -0.445452
     31          1           0        2.585596    3.665494    0.545490
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6055449      0.2696778      0.2248476
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.8984629804 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143794121711     A.U. after   11 cycles
             Convg  =    0.8163D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000102125    0.000280908    0.000029061
      2        8          -0.000082778    0.001516345    0.000129579
      3        8           0.000185467   -0.000503393   -0.000400164
      4        8          -0.000239878    0.000010611    0.000035767
      5        7           0.000071626    0.000175767   -0.000687789
      6        7           0.000539851    0.000211070    0.000085186
      7        7          -0.000291756   -0.000086527   -0.000108924
      8        7          -0.000058974   -0.000003583   -0.000763142
      9        7          -0.000407990   -0.000046364   -0.000554988
     10        6           0.000193049   -0.000357120   -0.000033997
     11        6           0.000029810   -0.000354349    0.000532489
     12        6           0.000121949   -0.000023941    0.000489631
     13        6          -0.000012028   -0.000282722   -0.000543148
     14        6           0.000014787   -0.003068270   -0.000310749
     15        6          -0.000531602    0.000560366   -0.000406159
     16        6          -0.000547904    0.000075047    0.000370222
     17        6           0.000240375    0.000176472    0.000250901
     18        6           0.000266542    0.000097585    0.000900506
     19        1           0.000089315    0.000233638    0.000109615
     20        1          -0.000051848   -0.000030146   -0.000092722
     21        1          -0.000009218    0.000078972    0.000051982
     22        1          -0.000156079    0.000280074    0.000281879
     23        1           0.000253254    0.000670063    0.000133287
     24        1           0.000375773    0.000640394    0.000123250
     25        1           0.000013614   -0.000078842    0.000156825
     26        1           0.000071007    0.000009308   -0.000102412
     27        1           0.000154261   -0.000123680    0.000119564
     28        1          -0.000211129    0.000086484    0.000068433
     29        1          -0.000102877   -0.000125892   -0.000007455
     30        1           0.000119951    0.000056883   -0.000031472
     31        1           0.000065553   -0.000075155    0.000174944
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003068270 RMS     0.000458166

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000707670 RMS     0.000133587
 Search for a local minimum.
 Step number  34 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   33   34
 DE= -8.35D-05 DEPred=-6.80D-05 R= 1.23D+00
 SS=  1.41D+00  RLast= 2.60D-01 DXNew= 3.5676D+00 7.8032D-01
 Trust test= 1.23D+00 RLast= 2.60D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00045   0.00254   0.00340   0.00579   0.00695
     Eigenvalues ---    0.00819   0.01283   0.01373   0.01513   0.01628
     Eigenvalues ---    0.01881   0.01911   0.01993   0.02021   0.02142
     Eigenvalues ---    0.02214   0.02258   0.02415   0.02522   0.03471
     Eigenvalues ---    0.03704   0.03882   0.03932   0.04273   0.04902
     Eigenvalues ---    0.05200   0.05544   0.06412   0.06520   0.07480
     Eigenvalues ---    0.07823   0.08034   0.08582   0.10623   0.11138
     Eigenvalues ---    0.12204   0.12596   0.14091   0.14613   0.15396
     Eigenvalues ---    0.15981   0.16020   0.16427   0.16694   0.17285
     Eigenvalues ---    0.21284   0.23080   0.23979   0.24262   0.24482
     Eigenvalues ---    0.25026   0.25100   0.25417   0.26109   0.26615
     Eigenvalues ---    0.27950   0.29223   0.31139   0.32198   0.34097
     Eigenvalues ---    0.34267   0.34812   0.34957   0.35854   0.36050
     Eigenvalues ---    0.38468   0.40444   0.42564   0.43405   0.44248
     Eigenvalues ---    0.44617   0.45081   0.45303   0.45572   0.46985
     Eigenvalues ---    0.49401   0.50680   0.51930   0.52970   0.53199
     Eigenvalues ---    0.53407   0.55493   0.57898   0.60425   0.67778
     Eigenvalues ---    0.87283   0.982351000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.18828071D-05.
 DIIS coeffs:      2.60818     -1.27053     -0.97118      0.41469      0.21885
 Iteration  1 RMS(Cart)=  0.02460128 RMS(Int)=  0.01204874
 Iteration  2 RMS(Cart)=  0.00499541 RMS(Int)=  0.00061584
 Iteration  3 RMS(Cart)=  0.00016456 RMS(Int)=  0.00060271
 Iteration  4 RMS(Cart)=  0.00000078 RMS(Int)=  0.00060271
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70334   0.00016   0.00088   0.00097   0.00184   2.70518
    R2        2.68842  -0.00015  -0.00004  -0.00006  -0.00009   2.68833
    R3        2.66354   0.00000   0.00079  -0.00104  -0.00026   2.66328
    R4        1.82435   0.00020   0.00081  -0.00003   0.00077   1.82512
    R5        2.67753   0.00071  -0.00081   0.00107   0.00026   2.67779
    R6        1.82266  -0.00005   0.00016  -0.00029  -0.00013   1.82254
    R7        2.34063   0.00022   0.00000   0.00006   0.00006   2.34069
    R8        2.71590  -0.00027  -0.00003  -0.00029  -0.00032   2.71557
    R9        2.64831   0.00000   0.00051  -0.00022   0.00029   2.64860
   R10        2.68453   0.00019  -0.00055   0.00073   0.00017   2.68470
   R11        2.64120   0.00029  -0.00026   0.00066   0.00040   2.64160
   R12        2.53836  -0.00039   0.00049  -0.00060  -0.00011   2.53824
   R13        2.61085   0.00003   0.00017   0.00008   0.00025   2.61109
   R14        2.56496  -0.00017  -0.00015  -0.00012  -0.00027   2.56469
   R15        2.68909   0.00025  -0.00068   0.00036  -0.00032   2.68878
   R16        2.66268  -0.00036   0.00115  -0.00135  -0.00020   2.66248
   R17        1.88431  -0.00004   0.00015  -0.00031  -0.00016   1.88415
   R18        2.66534   0.00032  -0.00120   0.00084  -0.00036   2.66498
   R19        1.88472   0.00011  -0.00003   0.00004   0.00002   1.88473
   R20        1.88039   0.00009  -0.00009   0.00000  -0.00008   1.88030
   R21        2.89571  -0.00012   0.00107  -0.00145  -0.00044   2.89528
   R22        2.89704   0.00012  -0.00052  -0.00002  -0.00005   2.89700
   R23        2.12485  -0.00023  -0.00140   0.00035  -0.00105   2.12381
   R24        2.12880   0.00009   0.00055   0.00009   0.00065   2.12944
   R25        2.13674   0.00007  -0.00043   0.00066   0.00023   2.13697
   R26        2.72214  -0.00024  -0.00028  -0.00032  -0.00059   2.72155
   R27        2.73678   0.00001   0.00063  -0.00040   0.00023   2.73701
   R28        2.11839   0.00002  -0.00007   0.00100   0.00134   2.11973
   R29        2.12614  -0.00043  -0.00297   0.00014  -0.00283   2.12331
   R30        4.92024   0.00021  -0.01291   0.00136  -0.01177   4.90847
   R31        5.48842   0.00026  -0.04070  -0.01858  -0.05999   5.42843
   R32        2.11897   0.00039  -0.00172   0.00096   0.00059   2.11956
   R33        2.12284  -0.00017   0.00041  -0.00073  -0.00032   2.12252
   R34        2.07042   0.00000  -0.00002   0.00007   0.00005   2.07047
    A1        2.01374  -0.00011  -0.00265   0.00137  -0.00129   2.01245
    A2        1.87005   0.00022  -0.00104  -0.00024  -0.00128   1.86877
    A3        1.85848   0.00026   0.00063  -0.00004   0.00059   1.85907
    A4        2.22653   0.00009  -0.00097   0.00087  -0.00005   2.22647
    A5        2.21219  -0.00009   0.00094  -0.00061   0.00037   2.21256
    A6        1.84255   0.00000  -0.00005  -0.00013  -0.00017   1.84239
    A7        1.83151   0.00009  -0.00027   0.00025  -0.00002   1.83149
    A8        1.99544   0.00007  -0.00025   0.00018  -0.00008   1.99536
    A9        2.14394  -0.00007  -0.00008  -0.00014  -0.00021   2.14373
   A10        2.03919   0.00008   0.00012   0.00046   0.00058   2.03977
   A11        2.09602   0.00000  -0.00080   0.00035  -0.00044   2.09557
   A12        2.00757  -0.00008   0.00095  -0.00052   0.00045   2.00802
   A13        2.02473  -0.00015   0.00137  -0.00096   0.00043   2.02516
   A14        1.99714   0.00008   0.00076   0.00006   0.00084   1.99798
   A15        1.85449  -0.00015  -0.00110  -0.00148  -0.00242   1.85207
   A16        1.90091   0.00009  -0.00482   0.00210  -0.00299   1.89792
   A17        1.94234  -0.00001   0.00081  -0.00134  -0.00060   1.94174
   A18        1.92495   0.00013   0.00374   0.00065   0.00402   1.92898
   A19        1.92003  -0.00002  -0.00035  -0.00009  -0.00037   1.91966
   A20        1.92015  -0.00003   0.00163   0.00014   0.00222   1.92236
   A21        1.97273   0.00015   0.00038   0.00043   0.00081   1.97355
   A22        1.93798   0.00001  -0.00074  -0.00013  -0.00086   1.93712
   A23        1.80318  -0.00005  -0.00013  -0.00017  -0.00030   1.80288
   A24        1.90430  -0.00007   0.00089  -0.00010   0.00079   1.90509
   A25        1.89302  -0.00007   0.00006  -0.00017  -0.00011   1.89290
   A26        1.95121   0.00004  -0.00053   0.00015  -0.00038   1.95082
   A27        2.24822   0.00007  -0.00033   0.00031  -0.00001   2.24821
   A28        1.84554   0.00004  -0.00013   0.00029   0.00016   1.84570
   A29        2.18940  -0.00011   0.00046  -0.00062  -0.00015   2.18925
   A30        1.92742  -0.00007   0.00032  -0.00032   0.00000   1.92741
   A31        2.27751   0.00000   0.00003  -0.00016  -0.00013   2.27738
   A32        2.07824   0.00008  -0.00035   0.00049   0.00013   2.07837
   A33        1.94853   0.00005  -0.00563   0.00043  -0.00201   1.94651
   A34        1.93724  -0.00013  -0.00143  -0.00131  -0.00517   1.93207
   A35        1.82778   0.00015   0.00367   0.00307   0.00643   1.83421
   A36        2.94288   0.00010   0.00620   0.00463   0.00478   2.94766
   A37        1.92363  -0.00002   0.00191  -0.00270  -0.00164   1.92200
   A38        1.89471   0.00012   0.00232   0.00223   0.00460   1.89931
   A39        1.00020   0.00003   0.00068   0.00039   0.00151   1.00171
   A40        1.92956  -0.00016  -0.00077  -0.00137  -0.00170   1.92786
   A41        1.35190   0.00000  -0.03132  -0.01219  -0.04408   1.30783
   A42        1.36638  -0.00007   0.03672   0.01036   0.04664   1.41302
   A43        1.86194   0.00012   0.00062   0.00054   0.00113   1.86307
   A44        2.04908   0.00015   0.00807   0.00064   0.00881   2.05789
   A45        1.92571  -0.00002   0.00367  -0.00136   0.00261   1.92831
   A46        1.92140  -0.00009  -0.00017  -0.00064  -0.00082   1.92058
   A47        0.83247  -0.00011   0.01327   0.00408   0.01737   0.84983
   A48        1.93033  -0.00011  -0.00478   0.00104  -0.00402   1.92631
   A49        1.92192   0.00002  -0.00027  -0.00024  -0.00040   1.92153
   A50        1.10517  -0.00001  -0.01872  -0.00311  -0.02208   1.08308
   A51        2.29554  -0.00007  -0.00518   0.00087  -0.00425   2.29129
   A52        1.90246   0.00007   0.00092   0.00063   0.00146   1.90392
   A53        1.97739  -0.00005   0.00022  -0.00021  -0.00001   1.97738
   A54        2.11282  -0.00010   0.00112  -0.00117  -0.00005   2.11277
   A55        2.19293   0.00015  -0.00130   0.00134   0.00004   2.19297
   A56        2.05109  -0.00001   0.00086  -0.00061   0.00025   2.05134
   A57        2.24465   0.00008  -0.00107   0.00078  -0.00028   2.24437
   A58        1.98743  -0.00006   0.00020  -0.00017   0.00003   1.98746
   A59        2.17101   0.00010  -0.00006   0.00040   0.00034   2.17134
   A60        2.06180   0.00004   0.00027  -0.00019   0.00008   2.06188
   A61        2.04964  -0.00014  -0.00010  -0.00056  -0.00065   2.04899
   A62        1.02787  -0.00001   0.02101   0.00821   0.02943   1.05729
   A63        1.27380  -0.00001   0.00884  -0.00072   0.00802   1.28183
    D1       -2.68264   0.00011   0.02230  -0.00537   0.01672  -2.66592
    D2        1.52709   0.00000   0.02101  -0.00641   0.01486   1.54195
    D3       -0.59271  -0.00002   0.02166  -0.00714   0.01446  -0.57825
    D4        1.47421   0.00003  -0.00240   0.00302   0.00062   1.47483
    D5       -0.67250   0.00000  -0.00328   0.00292  -0.00036  -0.67286
    D6       -2.76670  -0.00002  -0.00222   0.00291   0.00070  -2.76601
    D7       -1.08561   0.00002   0.01974   0.00105   0.02164  -1.06397
    D8        1.06813  -0.00006   0.01714  -0.00310   0.01436   1.08249
    D9       -3.13250  -0.00023   0.01764  -0.00360   0.01343  -3.11908
   D10       -1.31747   0.00036   0.25272   0.07407   0.32625  -0.99122
   D11       -3.06535   0.00002   0.01325   0.00236   0.01567  -3.04968
   D12       -2.18396  -0.00006   0.02816   0.00717   0.03545  -2.14851
   D13       -0.96776  -0.00004   0.00992   0.00318   0.01297  -0.95479
   D14        1.13275  -0.00002   0.01330   0.00269   0.01593   1.14868
   D15       -1.76515   0.00002  -0.01828   0.00773  -0.01055  -1.77570
   D16        0.40014   0.00009  -0.01830   0.00780  -0.01051   0.38963
   D17        2.52946   0.00005  -0.01837   0.00781  -0.01056   2.51890
   D18        1.30018  -0.00006  -0.01793   0.01045  -0.00748   1.29271
   D19       -2.81771   0.00001  -0.01795   0.01052  -0.00743  -2.82515
   D20       -0.68839  -0.00003  -0.01801   0.01053  -0.00749  -0.69588
   D21       -0.04629  -0.00013   0.00147   0.00165   0.00312  -0.04317
   D22        3.10088  -0.00005  -0.00156   0.00572   0.00416   3.10504
   D23       -3.12448  -0.00006   0.00113  -0.00058   0.00055  -3.12392
   D24        0.02270   0.00002  -0.00190   0.00349   0.00159   0.02429
   D25       -3.10506   0.00009   0.00329  -0.00712  -0.00383  -3.10890
   D26        0.04596   0.00005   0.00016  -0.00215  -0.00199   0.04398
   D27       -0.02619   0.00003   0.00354  -0.00485  -0.00131  -0.02750
   D28        3.12483  -0.00001   0.00041   0.00013   0.00054   3.12537
   D29       -0.00197   0.00008   0.00221  -0.00156   0.00065  -0.00132
   D30       -3.13723   0.00004   0.00343  -0.00228   0.00115  -3.13608
   D31        0.01741  -0.00007  -0.00355   0.00396   0.00041   0.01781
   D32       -3.13413  -0.00003  -0.00024  -0.00130  -0.00154  -3.13567
   D33       -3.11075   0.00004   0.00063  -0.00011   0.00052  -3.11023
   D34        0.02425  -0.00005   0.00421  -0.00491  -0.00071   0.02355
   D35       -0.04059   0.00005  -0.00234   0.00448   0.00214  -0.03845
   D36        3.05867  -0.00013   0.00114  -0.00536  -0.00422   3.05445
   D37        3.11496  -0.00001  -0.00004   0.00025   0.00021   3.11517
   D38       -0.03261   0.00005  -0.00011   0.00039   0.00027  -0.03234
   D39        0.06984  -0.00009   0.00891  -0.00782   0.00109   0.07093
   D40       -3.07774  -0.00003   0.00884  -0.00769   0.00116  -3.07658
   D41        0.04836  -0.00006   0.00045  -0.00249  -0.00203   0.04632
   D42       -3.05118   0.00012  -0.00301   0.00728   0.00427  -3.04691
   D43        3.09045   0.00003  -0.00874   0.00585  -0.00289   3.08756
   D44       -0.00909   0.00021  -0.01221   0.01562   0.00341  -0.00568
   D45        0.19876   0.00009  -0.00351   0.00485   0.00135   0.20011
   D46       -2.98218  -0.00007  -0.00027  -0.00428  -0.00454  -2.98672
   D47        2.59610  -0.00006   0.00068   0.00314   0.00381   2.59992
   D48       -0.58484  -0.00023   0.00392  -0.00598  -0.00207  -0.58692
   D49        1.42472  -0.00017  -0.05301  -0.02108  -0.07533   1.34940
   D50       -0.73671  -0.00002  -0.04858  -0.01773  -0.06609  -0.80280
   D51       -2.85240   0.00011  -0.05028  -0.01580  -0.06591  -2.91831
   D52       -1.77080  -0.00006  -0.00211  -0.00313  -0.00477  -1.77557
   D53       -2.80087  -0.00009  -0.05741  -0.01909  -0.07815  -2.87903
   D54        1.32088   0.00006  -0.05298  -0.01575  -0.06892   1.25196
   D55       -0.79481   0.00019  -0.05468  -0.01381  -0.06874  -0.86355
   D56        0.28679   0.00002  -0.00651  -0.00114  -0.00760   0.27919
   D57       -0.67968  -0.00006  -0.05315  -0.01854  -0.07297  -0.75265
   D58       -2.84111   0.00009  -0.04872  -0.01520  -0.06374  -2.90485
   D59        1.32639   0.00022  -0.05041  -0.01326  -0.06356   1.26283
   D60        2.40799   0.00005  -0.00225  -0.00059  -0.00242   2.40557
   D61       -2.79150   0.00000   0.01867   0.00156   0.02016  -2.77134
   D62        1.53439  -0.00011   0.00863   0.00135   0.01007   1.54446
   D63        1.39708   0.00001   0.01656   0.00228   0.01860   1.41568
   D64       -0.70675  -0.00002   0.01867   0.00098   0.01963  -0.68712
   D65        1.46289   0.00007   0.02068   0.00176   0.02256   1.48545
   D66       -0.49441  -0.00005   0.01064   0.00155   0.01246  -0.48195
   D67       -0.63172   0.00008   0.01857   0.00249   0.02099  -0.61073
   D68       -2.73555   0.00004   0.02069   0.00118   0.02202  -2.71353
   D69       -0.65824   0.00003   0.01760   0.00135   0.01890  -0.63934
   D70       -2.61553  -0.00008   0.00756   0.00114   0.00880  -2.60673
   D71       -2.75285   0.00004   0.01549   0.00208   0.01733  -2.73551
   D72        1.42651   0.00001   0.01761   0.00077   0.01836   1.44487
   D73       -0.01365  -0.00006  -0.00013  -0.00132  -0.00145  -0.01510
   D74        3.12242  -0.00003  -0.00119  -0.00070  -0.00188   3.12054
   D75        3.13328   0.00001  -0.00302   0.00256  -0.00046   3.13282
   D76       -0.01383   0.00005  -0.00408   0.00319  -0.00089  -0.01472
   D77        0.00271   0.00006   0.00037   0.00023   0.00060   0.00331
   D78       -3.13209   0.00000   0.00044   0.00008   0.00052  -3.13157
   D79       -3.13208   0.00002   0.00167  -0.00054   0.00113  -3.13095
   D80        0.01630  -0.00004   0.00174  -0.00069   0.00105   0.01735
   D81       -2.76267   0.00006   0.02131   0.00625   0.02581  -2.73686
   D82       -0.59472   0.00002   0.01447   0.00395   0.01846  -0.57625
   D83        1.50005   0.00005   0.01809   0.00410   0.02205   1.52210
   D84        0.23973   0.00007  -0.00856  -0.00237  -0.01078   0.22896
   D85       -0.13249  -0.00033  -0.24589  -0.07948  -0.32474  -0.45723
   D86       -0.38909   0.00005   0.01051   0.00178   0.01222  -0.37687
   D87       -2.55842   0.00010  -0.02108  -0.00552  -0.02669  -2.58510
   D88        1.72772   0.00025  -0.01746  -0.00455  -0.02218   1.70554
   D89       -0.74589   0.00003  -0.03299  -0.01158  -0.04479  -0.79068
   D90        0.79028  -0.00001  -0.03247  -0.00914  -0.04156   0.74872
   D91       -2.49521   0.00012  -0.02591  -0.00833  -0.03438  -2.52958
   D92        2.17536  -0.00001  -0.01305  -0.00613  -0.01942   2.15594
   D93       -1.70806  -0.00015  -0.00971  -0.00199  -0.01157  -1.71963
   D94        0.34788  -0.00008  -0.00962  -0.00152  -0.01105   0.33683
   D95        0.23433   0.00003  -0.00568  -0.00135  -0.00693   0.22741
   D96        2.46327  -0.00008  -0.01237  -0.00075  -0.01313   2.45014
         Item               Value     Threshold  Converged?
 Maximum Force            0.000708     0.000450     NO 
 RMS     Force            0.000134     0.000300     YES
 Maximum Displacement     0.221876     0.001800     NO 
 RMS     Displacement     0.028160     0.001200     NO 
 Predicted change in Energy=-8.737942D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.405372    1.367223    0.248755
      2          8           0        2.537995   -0.496837    2.553526
      3          8           0        3.883765   -1.514659   -1.295227
      4          8           0       -4.004012   -0.593606    1.385385
      5          7           0        0.028278    1.389821    0.048100
      6          7           0       -1.755673    1.580884    1.501651
      7          7           0       -0.640221   -0.743553   -1.093423
      8          7           0       -2.768665   -1.599926   -0.242283
      9          7           0       -1.621689   -2.672578   -2.068859
     10          6           0        2.839400    0.004261    0.192097
     11          6           0        1.289428    1.684730   -0.574441
     12          6           0       -0.803813    0.286859   -0.187515
     13          6           0       -1.913045    0.433182    0.719302
     14          6           0        3.498793   -0.288623    1.543686
     15          6           0        3.856940   -0.141809   -0.945197
     16          6           0       -0.594748    2.120468    1.095157
     17          6           0       -2.974206   -0.552340    0.698349
     18          6           0       -1.652978   -1.646982   -1.101407
     19          1           0        1.973095   -0.692691    0.028222
     20          1           0        1.349590    1.144883   -1.561732
     21          1           0        1.371712    2.805181   -0.703309
     22          1           0        4.193272    0.546686    1.823322
     23          1           0        4.060904   -1.258737    1.470167
     24          1           0        4.871380    0.197012   -0.607338
     25          1           0        3.539265    0.474565   -1.828777
     26          1           0       -0.141811    3.035295    1.493127
     27          1           0       -3.499147   -2.272184   -0.334865
     28          1           0        2.022605    0.316686    2.626624
     29          1           0        4.583532   -1.616801   -1.951008
     30          1           0       -0.760330   -2.759928   -2.563987
     31          1           0       -2.032890   -3.538184   -1.801105
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.967200   0.000000
     3  O    3.588144   4.202376   0.000000
     4  O    6.798307   6.646186   8.381591   0.000000
     5  N    2.385654   4.016879   5.010521   4.688463   0.000000
     6  N    4.350827   4.884563   7.014855   3.130009   2.309069
     7  N    3.941123   4.843775   4.593667   4.181156   2.510229
     8  N    5.984625   6.098688   6.735784   2.277732   4.104364
     9  N    6.156991   6.588115   5.678848   4.682882   4.868983
    10  C    1.431522   2.432754   2.368534   6.972351   3.137342
    11  C    1.422601   4.012771   4.181652   6.087055   1.437020
    12  C    3.414144   4.392626   5.142556   3.672943   1.401576
    13  C    4.443261   4.903169   6.438588   2.422830   2.265923
    14  C    2.369439   1.409349   3.116215   7.510670   4.135024
    15  C    2.410342   3.755892   1.417025   8.211596   4.241601
    16  C    3.206944   4.334883   6.243811   4.367324   1.420681
    17  C    5.729460   5.816281   7.206398   1.238637   3.634519
    18  C    5.232453   5.678523   5.541715   3.580656   3.656523
    19  H    2.116304   2.595117   2.465321   6.130051   2.849485
    20  H    2.107599   4.587254   3.683237   6.353652   2.097002
    21  H    2.010622   4.782312   5.032077   6.694237   2.091094
    22  H    2.519747   2.088559   3.751039   8.287794   4.605373
    23  H    3.335911   2.018269   2.782855   8.092742   5.029832
    24  H    2.860679   3.989633   2.092461   9.130641   5.030708
    25  H    2.529564   4.598994   2.088150   8.268788   4.085020
    26  H    3.289235   4.558702   6.684480   5.300673   2.196501
    27  H    6.960548   6.923998   7.483551   2.455966   5.098988
    28  H    2.627622   0.965811   4.711546   6.220082   3.431872
    29  H    4.299737   5.072412   0.964445   9.269539   5.812619
    30  H    5.913253   6.495342   4.972732   5.550852   4.966419
    31  H    6.925540   7.007538   6.273546   4.765456   5.652717
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658094   0.000000
     8  N    3.766299   2.447057   0.000000
     9  N    5.555036   2.374003   2.408841   0.000000
    10  C    5.031438   3.784118   5.849145   5.672628   0.000000
    11  C    3.686947   3.144749   5.231387   5.449222   2.411218
    12  C    2.331056   1.381731   2.724629   3.600922   3.673822
    13  C    1.397876   2.508138   2.406296   4.183834   4.800797
    14  C    5.577297   4.928766   6.647573   6.704704   1.532114
    15  C    6.360516   4.539661   6.820472   6.138631   1.533024
    16  C    1.343181   3.604798   4.511762   5.834286   4.133669
    17  C    2.584717   2.948643   1.422839   3.739271   5.862091
    18  C    4.147960   1.357175   1.408923   1.410244   4.957945
    19  H    4.609105   2.844309   4.835342   4.608706   1.123869
    20  H    4.383728   2.782957   5.122005   4.864019   2.568359
    21  H    4.017623   4.097997   6.063022   6.389915   3.286489
    22  H    6.046733   5.790921   7.572531   7.702370   2.188170
    23  H    6.472790   5.379403   7.049249   6.842186   2.172717
    24  H    7.090893   5.612369   7.857005   7.247795   2.192074
    25  H    6.352328   4.415049   6.827185   6.049594   2.189733
    26  H    2.172541   4.606337   5.603328   6.888947   4.446062
    27  H    4.610708   3.329502   0.997049   2.586870   6.755522
    28  H    4.139945   4.696115   5.904261   6.653130   2.586829
    29  H    7.895034   5.365222   7.548167   6.295500   3.203551
    30  H    6.030155   2.498550   3.281665   0.997357   5.309878
    31  H    6.098352   3.201609   2.593864   0.995014   6.345155
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546647   0.000000
    13  C    3.673687   1.440182   0.000000
    14  C    3.641686   4.673398   5.521648   0.000000
    15  C    3.172669   4.741356   6.032736   2.518802   0.000000
    16  C    2.554905   2.247460   2.173961   4.770952   5.394300
    17  C    4.980266   2.489903   1.448363   6.533288   7.038064
    18  C    4.476131   2.301309   2.776634   5.948311   5.713943
    19  H    2.546122   2.952504   4.104542   2.188071   2.190865
    20  H    1.126853   2.694776   4.044059   4.039509   2.884874
    21  H    1.130835   3.367625   4.294162   4.375509   3.862592
    22  H    3.934046   5.392757   6.206355   1.121712   2.872602
    23  H    4.530508   5.366772   6.254155   1.123608   2.668917
    24  H    3.878759   5.691409   6.916948   2.597448   1.121622
    25  H    2.845985   4.646644   6.018480   3.457977   1.123187
    26  H    2.854349   3.288876   3.241461   4.930009   5.659455
    27  H    6.216511   3.719575   3.308473   7.512299   7.682645
    28  H    3.557514   3.988597   4.375018   1.928286   4.041400
    29  H    4.862732   5.979742   7.317000   3.892762   1.927483
    30  H    5.283445   3.864249   4.722784   6.412523   5.549254
    31  H    6.310414   4.329579   4.705163   7.235108   6.852594
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600442   0.000000
    18  C    4.487585   2.486565   0.000000
    19  H    3.955507   4.994453   3.916011   0.000000
    20  H    3.433842   5.165630   4.125751   2.508663   0.000000
    21  H    2.751414   5.667857   5.397128   3.623798   1.869216
    22  H    5.092362   7.337994   6.895278   3.112495   4.461273
    23  H    5.764960   7.112487   6.277912   2.599723   4.724513
    24  H    6.039597   7.988715   6.797916   3.097670   3.769925
    25  H    5.324326   7.061600   5.655919   2.695148   2.305497
    26  H    1.095646   4.639532   5.562279   4.529532   3.889742
    27  H    5.456729   2.073875   2.094470   5.707194   6.057375
    28  H    3.528393   5.426009   5.591433   2.788008   4.322173
    29  H    7.075371   8.079082   6.294187   3.403778   4.270458
    30  H    6.102050   4.518576   2.043186   4.297049   4.550145
    31  H    6.517432   4.006071   2.051964   5.243204   5.781832
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.409746   0.000000
    23  H    5.335839   1.844395   0.000000
    24  H    4.365711   2.547589   2.663100   0.000000
    25  H    3.375905   3.710897   3.762909   1.828519   0.000000
    26  H    2.677319   5.009505   6.008499   6.131875   5.580565
    27  H    7.045613   8.472137   7.838341   8.731374   7.701665
    28  H    4.207697   2.325938   2.823830   4.311421   4.709117
    29  H    5.605931   4.367899   3.479337   2.275570   2.340779
    30  H    6.243250   7.397320   6.463147   6.654932   5.430377
    31  H    7.282496   8.281771   7.282268   7.940133   6.866719
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.540840   0.000000
    28  H    3.655181   6.779558   0.000000
    29  H    7.472143   8.268685   5.590298   0.000000
    30  H    7.101222   3.564828   6.644752   5.499031   0.000000
    31  H    7.592020   2.429511   7.135254   6.891388   1.675434
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.295537   -1.056357   -0.692989
      2          8           0       -2.210406   -1.127834    2.272128
      3          8           0       -3.473212    2.239427    0.097999
      4          8           0        4.294917   -0.789587    0.953743
      5          7           0        0.063997   -1.122286   -1.038820
      6          7           0        1.829874   -2.343484   -0.189027
      7          7           0        0.945132    1.183900   -0.584552
      8          7           0        3.159455    1.120951    0.455111
      9          7           0        2.117212    3.204034   -0.158901
     10          6           0       -2.583155    0.045807    0.174054
     11          6           0       -1.226517   -0.847327   -1.608028
     12          6           0        1.006261   -0.196407   -0.570523
     13          6           0        2.101363   -0.978543   -0.057555
     14          6           0       -3.196356   -0.558737    1.441288
     15          6           0       -3.589060    0.970247   -0.521453
     16          6           0        0.614914   -2.401509   -0.758800
     17          6           0        3.260768   -0.298034    0.481373
     18          6           0        2.047818    1.797439   -0.084974
     19          1           0       -1.649289    0.614958    0.432983
     20          1           0       -1.237473    0.206226   -2.007659
     21          1           0       -1.428156   -1.606622   -2.421416
     22          1           0       -3.973053   -1.320692    1.168515
     23          1           0       -3.653102    0.266316    2.052162
     24          1           0       -4.630801    0.570841   -0.406185
     25          1           0       -3.345965    1.052020   -1.614964
     26          1           0        0.070964   -3.318597   -1.010808
     27          1           0        3.956253    1.635397    0.762623
     28          1           0       -1.783526   -1.830442    1.765269
     29          1           0       -4.163731    2.794553   -0.283017
     30          1           0        1.265807    3.655978   -0.414981
     31          1           0        2.620072    3.655446    0.571450
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6071276      0.2697390      0.2241768
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.9710011634 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143922523603     A.U. after   12 cycles
             Convg  =    0.8954D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000225461   -0.000177886    0.000154234
      2        8          -0.000096481    0.000844424    0.000256608
      3        8           0.000192616   -0.000258371   -0.000140863
      4        8          -0.000216420   -0.000000093   -0.000020904
      5        7           0.000063877   -0.000071033   -0.000536980
      6        7           0.000503938    0.000065874    0.000014421
      7        7          -0.000019277   -0.000038245    0.000101700
      8        7          -0.000023298   -0.000077141   -0.000611479
      9        7          -0.000229507   -0.000238079   -0.000568477
     10        6           0.000220076    0.000243280   -0.000239103
     11        6           0.000106681   -0.000160670    0.000205736
     12        6           0.000295378   -0.000007639    0.000253454
     13        6          -0.000138059   -0.000164952   -0.000291926
     14        6          -0.000067876   -0.001385276   -0.000143179
     15        6          -0.000396152    0.000202186    0.000283484
     16        6          -0.000600149    0.000190026    0.000192822
     17        6           0.000261442    0.000271069    0.000494670
     18        6          -0.000142686    0.000475746    0.000302212
     19        1          -0.000094751    0.000025836   -0.000014834
     20        1          -0.000112797    0.000050480    0.000059184
     21        1          -0.000017463    0.000054487    0.000050122
     22        1          -0.000009879    0.000148927    0.000029601
     23        1           0.000158019    0.000098967    0.000027763
     24        1           0.000373773    0.000346381   -0.000277477
     25        1           0.000046577   -0.000014617    0.000086112
     26        1           0.000080467   -0.000037024   -0.000083912
     27        1           0.000082470   -0.000156561    0.000202763
     28        1          -0.000135774   -0.000080396    0.000064029
     29        1          -0.000082031   -0.000056804   -0.000043512
     30        1           0.000096099    0.000009518    0.000026093
     31        1           0.000126649   -0.000102415    0.000167637
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001385276 RMS     0.000274088

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000497634 RMS     0.000097131
 Search for a local minimum.
 Step number  35 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   34   35
 DE= -1.28D-04 DEPred=-8.74D-05 R= 1.47D+00
 SS=  1.41D+00  RLast= 5.31D-01 DXNew= 3.5676D+00 1.5933D+00
 Trust test= 1.47D+00 RLast= 5.31D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00032   0.00252   0.00340   0.00599   0.00699
     Eigenvalues ---    0.00828   0.01244   0.01360   0.01512   0.01628
     Eigenvalues ---    0.01836   0.01914   0.01996   0.02014   0.02194
     Eigenvalues ---    0.02224   0.02285   0.02412   0.02621   0.03411
     Eigenvalues ---    0.03692   0.03900   0.03916   0.04232   0.04861
     Eigenvalues ---    0.05163   0.05553   0.06443   0.06530   0.07479
     Eigenvalues ---    0.07818   0.07979   0.08539   0.10542   0.11082
     Eigenvalues ---    0.12060   0.12562   0.14222   0.14638   0.15409
     Eigenvalues ---    0.15981   0.16018   0.16375   0.16702   0.17175
     Eigenvalues ---    0.21302   0.22998   0.24051   0.24279   0.24479
     Eigenvalues ---    0.25028   0.25095   0.25425   0.26044   0.26622
     Eigenvalues ---    0.28032   0.29237   0.31160   0.32182   0.34093
     Eigenvalues ---    0.34262   0.34807   0.34942   0.35838   0.35981
     Eigenvalues ---    0.38479   0.40453   0.42607   0.43411   0.44095
     Eigenvalues ---    0.44562   0.45069   0.45302   0.45585   0.46956
     Eigenvalues ---    0.49041   0.50762   0.51907   0.52947   0.53202
     Eigenvalues ---    0.53482   0.55377   0.57585   0.60377   0.67738
     Eigenvalues ---    0.87247   0.981821000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-6.43497241D-06.
 DIIS coeffs:      1.35476      0.56099     -1.14340      0.34038     -0.11273
 Iteration  1 RMS(Cart)=  0.01995975 RMS(Int)=  0.00653907
 Iteration  2 RMS(Cart)=  0.00277641 RMS(Int)=  0.00095719
 Iteration  3 RMS(Cart)=  0.00002785 RMS(Int)=  0.00095699
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00095699
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70518  -0.00007   0.00116  -0.00036   0.00080   2.70599
    R2        2.68833  -0.00005  -0.00022  -0.00027  -0.00049   2.68783
    R3        2.66328   0.00028   0.00001   0.00023   0.00024   2.66352
    R4        1.82512   0.00001   0.00056  -0.00009   0.00046   1.82558
    R5        2.67779   0.00035  -0.00002   0.00078   0.00076   2.67855
    R6        1.82254  -0.00002  -0.00010  -0.00003  -0.00013   1.82241
    R7        2.34069   0.00017  -0.00007   0.00029   0.00022   2.34090
    R8        2.71557  -0.00030  -0.00016  -0.00076  -0.00092   2.71465
    R9        2.64860  -0.00017   0.00016  -0.00025  -0.00009   2.64850
   R10        2.68470   0.00015   0.00006   0.00035   0.00041   2.68510
   R11        2.64160   0.00012   0.00004   0.00044   0.00048   2.64208
   R12        2.53824  -0.00038   0.00011  -0.00058  -0.00047   2.53778
   R13        2.61109  -0.00005   0.00035  -0.00016   0.00019   2.61128
   R14        2.56469  -0.00002  -0.00016  -0.00010  -0.00026   2.56443
   R15        2.68878   0.00038  -0.00063   0.00088   0.00025   2.68903
   R16        2.66248  -0.00009   0.00090  -0.00104  -0.00014   2.66234
   R17        1.88415   0.00003  -0.00012   0.00001  -0.00011   1.88404
   R18        2.66498   0.00050   0.00005   0.00030   0.00035   2.66532
   R19        1.88473   0.00007   0.00002   0.00001   0.00003   1.88476
   R20        1.88030   0.00008  -0.00004   0.00003  -0.00001   1.88030
   R21        2.89528   0.00008  -0.00025   0.00034  -0.00031   2.89497
   R22        2.89700  -0.00007  -0.00088   0.00046   0.00091   2.89790
   R23        2.12381   0.00006  -0.00067   0.00047  -0.00019   2.12361
   R24        2.12944  -0.00008   0.00065  -0.00044   0.00021   2.12965
   R25        2.13697   0.00005   0.00029   0.00004   0.00033   2.13730
   R26        2.72155  -0.00004  -0.00031  -0.00008  -0.00040   2.72115
   R27        2.73701  -0.00007  -0.00009   0.00041   0.00032   2.73733
   R28        2.11973   0.00008   0.00080   0.00033   0.00223   2.12196
   R29        2.12331  -0.00001  -0.00149  -0.00022  -0.00171   2.12160
   R30        4.90847   0.00025  -0.01123   0.00728  -0.00433   4.90413
   R31        5.42843   0.00005  -0.04314  -0.00714  -0.05148   5.37695
   R32        2.11956   0.00015  -0.00005  -0.00010   0.00139   2.12095
   R33        2.12252  -0.00009  -0.00012  -0.00004  -0.00017   2.12235
   R34        2.07047  -0.00003   0.00001  -0.00003  -0.00002   2.07045
    A1        2.01245   0.00002  -0.00157   0.00055  -0.00102   2.01143
    A2        1.86877   0.00028  -0.00013  -0.00010  -0.00023   1.86854
    A3        1.85907   0.00014   0.00012   0.00072   0.00084   1.85991
    A4        2.22647   0.00005  -0.00009   0.00030   0.00021   2.22668
    A5        2.21256  -0.00009   0.00060  -0.00068  -0.00008   2.21248
    A6        1.84239   0.00003  -0.00033   0.00031  -0.00002   1.84237
    A7        1.83149   0.00008  -0.00041   0.00057   0.00016   1.83166
    A8        1.99536   0.00006  -0.00027   0.00022  -0.00005   1.99531
    A9        2.14373  -0.00004  -0.00014  -0.00011  -0.00026   2.14347
   A10        2.03977   0.00000   0.00023   0.00039   0.00062   2.04040
   A11        2.09557   0.00006  -0.00020   0.00042   0.00022   2.09579
   A12        2.00802  -0.00009   0.00066  -0.00159  -0.00094   2.00708
   A13        2.02516  -0.00013   0.00091  -0.00189  -0.00098   2.02418
   A14        1.99798   0.00003   0.00036  -0.00069  -0.00033   1.99765
   A15        1.85207  -0.00005  -0.00114  -0.00137  -0.00272   1.84936
   A16        1.89792   0.00009  -0.00252   0.00228   0.00019   1.89812
   A17        1.94174  -0.00004  -0.00014  -0.00156  -0.00185   1.93989
   A18        1.92898   0.00001   0.00197   0.00102   0.00221   1.93119
   A19        1.91966   0.00003   0.00016   0.00037   0.00115   1.92082
   A20        1.92236  -0.00003   0.00159  -0.00072   0.00090   1.92326
   A21        1.97355  -0.00002   0.00043   0.00009   0.00052   1.97406
   A22        1.93712   0.00007  -0.00092   0.00074  -0.00018   1.93693
   A23        1.80288   0.00003  -0.00004   0.00005   0.00001   1.80289
   A24        1.90509  -0.00009   0.00054  -0.00067  -0.00013   1.90496
   A25        1.89290  -0.00002   0.00016  -0.00042  -0.00026   1.89264
   A26        1.95082   0.00003  -0.00018   0.00024   0.00005   1.95088
   A27        2.24821   0.00003  -0.00024   0.00029   0.00006   2.24827
   A28        1.84570  -0.00001   0.00012   0.00006   0.00018   1.84588
   A29        2.18925  -0.00002   0.00013  -0.00038  -0.00024   2.18901
   A30        1.92741  -0.00007   0.00028  -0.00044  -0.00016   1.92726
   A31        2.27738  -0.00001  -0.00033   0.00014  -0.00019   2.27719
   A32        2.07837   0.00008   0.00005   0.00031   0.00036   2.07873
   A33        1.94651  -0.00004  -0.00215  -0.00006   0.00274   1.94925
   A34        1.93207  -0.00001  -0.00244   0.00013  -0.00437   1.92770
   A35        1.83421   0.00008   0.00455   0.00007   0.00274   1.83695
   A36        2.94766  -0.00004   0.00634  -0.00150  -0.00581   2.94185
   A37        1.92200  -0.00003  -0.00068  -0.00063  -0.00228   1.91972
   A38        1.89931   0.00005   0.00252   0.00081   0.00235   1.90166
   A39        1.00171   0.00000   0.00155  -0.00083   0.00162   1.00333
   A40        1.92786  -0.00005  -0.00150  -0.00027  -0.00087   1.92699
   A41        1.30783   0.00000  -0.03060  -0.00591  -0.03658   1.27125
   A42        1.41302  -0.00002   0.03105   0.00723   0.03758   1.45060
   A43        1.86307   0.00006   0.00019   0.00080   0.00106   1.86413
   A44        2.05789   0.00005   0.00591  -0.00033   0.00511   2.06299
   A45        1.92831  -0.00007   0.00192  -0.00121   0.00062   1.92893
   A46        1.92058  -0.00001  -0.00059  -0.00028  -0.00095   1.91963
   A47        0.84983   0.00001   0.01268   0.00203   0.01468   0.86452
   A48        1.92631   0.00010  -0.00275   0.00230  -0.00049   1.92582
   A49        1.92153  -0.00005   0.00004  -0.00048  -0.00043   1.92110
   A50        1.08308   0.00009  -0.01595   0.00042  -0.01546   1.06762
   A51        2.29129  -0.00004  -0.00258   0.00102  -0.00141   2.28988
   A52        1.90392  -0.00005   0.00115  -0.00109   0.00018   1.90411
   A53        1.97738  -0.00003   0.00040  -0.00050  -0.00010   1.97728
   A54        2.11277  -0.00011   0.00008  -0.00068  -0.00061   2.11216
   A55        2.19297   0.00014  -0.00046   0.00120   0.00074   2.19371
   A56        2.05134  -0.00004   0.00049  -0.00039   0.00010   2.05145
   A57        2.24437   0.00012  -0.00064   0.00076   0.00011   2.24448
   A58        1.98746  -0.00008   0.00015  -0.00035  -0.00021   1.98725
   A59        2.17134   0.00000   0.00005   0.00032   0.00037   2.17172
   A60        2.06188  -0.00004  -0.00024   0.00015  -0.00009   2.06179
   A61        2.04899   0.00004   0.00021  -0.00033  -0.00012   2.04886
   A62        1.05729  -0.00001   0.02017   0.00425   0.02453   1.08182
   A63        1.28183  -0.00011   0.00596  -0.00202   0.00375   1.28557
    D1       -2.66592  -0.00005   0.01052  -0.00861   0.00147  -2.66445
    D2        1.54195  -0.00008   0.01015  -0.01023   0.00025   1.54220
    D3       -0.57825  -0.00008   0.00993  -0.00986   0.00019  -0.57806
    D4        1.47483  -0.00002   0.00023   0.00092   0.00114   1.47598
    D5       -0.67286   0.00006  -0.00010   0.00116   0.00107  -0.67179
    D6       -2.76601  -0.00004   0.00060   0.00049   0.00109  -2.76492
    D7       -1.06397   0.00004   0.01367   0.00468   0.01814  -1.04583
    D8        1.08249  -0.00003   0.00948   0.00391   0.01401   1.09650
    D9       -3.11908  -0.00005   0.00910   0.00370   0.01229  -3.10679
   D10       -0.99122   0.00017   0.21527   0.04410   0.25949  -0.73173
   D11       -3.04968  -0.00008   0.01132  -0.00150   0.00981  -3.03987
   D12       -2.14851  -0.00004   0.02549   0.00117   0.02675  -2.12176
   D13       -0.95479   0.00005   0.00920   0.00108   0.01021  -0.94458
   D14        1.14868  -0.00006   0.01148  -0.00124   0.01023   1.15891
   D15       -1.77570   0.00008  -0.00718   0.00663  -0.00055  -1.77625
   D16        0.38963   0.00009  -0.00767   0.00715  -0.00052   0.38911
   D17        2.51890   0.00006  -0.00746   0.00677  -0.00069   2.51820
   D18        1.29271   0.00002  -0.00352   0.00534   0.00182   1.29452
   D19       -2.82515   0.00003  -0.00401   0.00587   0.00185  -2.82330
   D20       -0.69588   0.00000  -0.00381   0.00548   0.00167  -0.69421
   D21       -0.04317  -0.00012   0.00320  -0.00370  -0.00051  -0.04367
   D22        3.10504  -0.00010   0.00122  -0.00070   0.00052   3.10556
   D23       -3.12392  -0.00007   0.00013  -0.00260  -0.00247  -3.12639
   D24        0.02429  -0.00005  -0.00185   0.00041  -0.00145   0.02284
   D25       -3.10890   0.00014  -0.00079   0.00197   0.00117  -3.10772
   D26        0.04398   0.00003  -0.00258   0.00043  -0.00215   0.04183
   D27       -0.02750   0.00010   0.00221   0.00092   0.00313  -0.02437
   D28        3.12537  -0.00002   0.00042  -0.00062  -0.00019   3.12518
   D29       -0.00132   0.00006   0.00029   0.00205   0.00233   0.00101
   D30       -3.13608   0.00000   0.00105  -0.00096   0.00009  -3.13599
   D31        0.01781  -0.00010  -0.00154  -0.00183  -0.00338   0.01444
   D32       -3.13567   0.00002   0.00035  -0.00023   0.00012  -3.13555
   D33       -3.11023   0.00002  -0.00096   0.00221   0.00124  -3.10899
   D34        0.02355   0.00000   0.00137  -0.00134   0.00004   0.02358
   D35       -0.03845  -0.00005  -0.00067  -0.00132  -0.00198  -0.04044
   D36        3.05445   0.00004   0.00007   0.00219   0.00226   3.05671
   D37        3.11517  -0.00003  -0.00008  -0.00118  -0.00126   3.11391
   D38       -0.03234   0.00004  -0.00021   0.00131   0.00110  -0.03124
   D39        0.07093  -0.00015   0.00104  -0.00946  -0.00842   0.06251
   D40       -3.07658  -0.00008   0.00090  -0.00696  -0.00606  -3.08264
   D41        0.04632   0.00003   0.00014   0.00129   0.00144   0.04776
   D42       -3.04691  -0.00006  -0.00058  -0.00220  -0.00278  -3.04969
   D43        3.08756   0.00015  -0.00098   0.00982   0.00883   3.09640
   D44       -0.00568   0.00006  -0.00170   0.00633   0.00462  -0.00105
   D45        0.20011   0.00000  -0.00107  -0.00074  -0.00181   0.19830
   D46       -2.98672   0.00009  -0.00039   0.00253   0.00214  -2.98458
   D47        2.59992  -0.00022   0.00144  -0.00616  -0.00471   2.59521
   D48       -0.58692  -0.00014   0.00213  -0.00288  -0.00076  -0.58767
   D49        1.34940  -0.00011  -0.05029  -0.01218  -0.06216   1.28724
   D50       -0.80280  -0.00006  -0.04515  -0.01185  -0.05684  -0.85964
   D51       -2.91831   0.00000  -0.04447  -0.01164  -0.05584  -2.97415
   D52       -1.77557  -0.00008  -0.00276  -0.00305  -0.00603  -1.78159
   D53       -2.87903  -0.00003  -0.05291  -0.00973  -0.06234  -2.94137
   D54        1.25196   0.00002  -0.04777  -0.00940  -0.05702   1.19494
   D55       -0.86355   0.00008  -0.04710  -0.00919  -0.05602  -0.91957
   D56        0.27919   0.00000  -0.00538  -0.00059  -0.00621   0.27299
   D57       -0.75265  -0.00004  -0.04954  -0.00971  -0.05897  -0.81162
   D58       -2.90485   0.00001  -0.04439  -0.00938  -0.05365  -2.95850
   D59        1.26283   0.00007  -0.04372  -0.00917  -0.05265   1.21018
   D60        2.40557  -0.00001  -0.00200  -0.00057  -0.00284   2.40273
   D61       -2.77134  -0.00001   0.01410   0.00072   0.01474  -2.75660
   D62        1.54446  -0.00003   0.00685   0.00192   0.00940   1.55385
   D63        1.41568  -0.00002   0.01322   0.00040   0.01363   1.42930
   D64       -0.68712   0.00000   0.01352   0.00059   0.01399  -0.67313
   D65        1.48545   0.00000   0.01584   0.00048   0.01666   1.50211
   D66       -0.48195  -0.00002   0.00858   0.00167   0.01132  -0.47063
   D67       -0.61073  -0.00002   0.01496   0.00015   0.01555  -0.59518
   D68       -2.71353   0.00000   0.01526   0.00034   0.01591  -2.69761
   D69       -0.63934  -0.00002   0.01330  -0.00019   0.01314  -0.62620
   D70       -2.60673  -0.00004   0.00605   0.00100   0.00780  -2.59894
   D71       -2.73551  -0.00004   0.01242  -0.00051   0.01202  -2.72349
   D72        1.44487  -0.00002   0.01273  -0.00032   0.01239   1.45726
   D73       -0.01510   0.00000   0.00103  -0.00154  -0.00050  -0.01560
   D74        3.12054   0.00005   0.00037   0.00108   0.00145   3.12199
   D75        3.13282   0.00001  -0.00086   0.00133   0.00048   3.13329
   D76       -0.01472   0.00006  -0.00152   0.00395   0.00243  -0.01230
   D77        0.00331   0.00006  -0.00013   0.00243   0.00230   0.00560
   D78       -3.13157  -0.00001   0.00001  -0.00040  -0.00039  -3.13196
   D79       -3.13095   0.00000   0.00069  -0.00079  -0.00011  -3.13106
   D80        0.01735  -0.00007   0.00083  -0.00362  -0.00279   0.01456
   D81       -2.73686   0.00009   0.01716   0.00330   0.01713  -2.71973
   D82       -0.57625   0.00002   0.01222   0.00286   0.01601  -0.56024
   D83        1.52210   0.00002   0.01395   0.00329   0.01691   1.53902
   D84        0.22896   0.00003  -0.00734  -0.00227  -0.00929   0.21967
   D85       -0.45723  -0.00013  -0.21485  -0.04295  -0.25761  -0.71484
   D86       -0.37687   0.00002   0.00861   0.00065   0.00944  -0.36743
   D87       -2.58510   0.00006  -0.01825  -0.00499  -0.02337  -2.60848
   D88        1.70554   0.00011  -0.01568  -0.00379  -0.01851   1.68703
   D89       -0.79068  -0.00002  -0.03066  -0.00817  -0.03878  -0.82946
   D90        0.74872   0.00003  -0.02884  -0.00558  -0.03357   0.71515
   D91       -2.52958   0.00004  -0.02346  -0.00704  -0.03022  -2.55981
   D92        2.15594   0.00000  -0.01252  -0.00534  -0.01784   2.13810
   D93       -1.71963  -0.00009  -0.00727  -0.00214  -0.00959  -1.72923
   D94        0.33683   0.00001  -0.00755  -0.00048  -0.00821   0.32862
   D95        0.22741   0.00002  -0.00448  -0.00194  -0.00688   0.22053
   D96        2.45014  -0.00001  -0.00847  -0.00033  -0.00893   2.44122
         Item               Value     Threshold  Converged?
 Maximum Force            0.000498     0.000450     NO 
 RMS     Force            0.000097     0.000300     YES
 Maximum Displacement     0.171456     0.001800     NO 
 RMS     Displacement     0.021365     0.001200     NO 
 Predicted change in Energy=-4.200465D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.404766    1.361639    0.255101
      2          8           0        2.537714   -0.428643    2.571203
      3          8           0        3.871268   -1.511191   -1.314631
      4          8           0       -4.005580   -0.602061    1.382928
      5          7           0        0.028001    1.384461    0.053133
      6          7           0       -1.756855    1.572127    1.505859
      7          7           0       -0.640901   -0.745100   -1.095425
      8          7           0       -2.770102   -1.603484   -0.248054
      9          7           0       -1.621937   -2.671366   -2.076681
     10          6           0        2.839132   -0.001425    0.193021
     11          6           0        1.289193    1.680906   -0.567467
     12          6           0       -0.804312    0.282523   -0.186171
     13          6           0       -1.914296    0.426705    0.719736
     14          6           0        3.495359   -0.296433    1.545504
     15          6           0        3.857671   -0.142984   -0.944596
     16          6           0       -0.596839    2.113775    1.100330
     17          6           0       -2.975215   -0.559274    0.696618
     18          6           0       -1.654588   -1.647237   -1.107454
     19          1           0        1.971780   -0.696121    0.025839
     20          1           0        1.350003    1.143502   -1.556175
     21          1           0        1.371210    2.801880   -0.693447
     22          1           0        4.232603    0.511742    1.798913
     23          1           0        4.009864   -1.292848    1.491646
     24          1           0        4.875284    0.181449   -0.599786
     25          1           0        3.547779    0.488430   -1.820173
     26          1           0       -0.143538    3.027416    1.500571
     27          1           0       -3.497648   -2.279072   -0.338850
     28          1           0        2.056040    0.407417    2.618701
     29          1           0        4.577117   -1.613466   -1.963737
     30          1           0       -0.759576   -2.757078   -2.570377
     31          1           0       -2.031296   -3.537888   -1.809080
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.930378   0.000000
     3  O    3.587177   4.248527   0.000000
     4  O    6.798577   6.652576   8.375445   0.000000
     5  N    2.385440   3.990825   5.002628   4.688753   0.000000
     6  N    4.350609   4.856065   7.009835   3.130330   2.308970
     7  N    3.941872   4.862910   4.581988   4.181359   2.510308
     8  N    5.985347   6.123837   6.727103   2.278015   4.104621
     9  N    6.157652   6.628373   5.665866   4.683233   4.869101
    10  C    1.431947   2.434978   2.370172   6.973286   3.137309
    11  C    1.422341   3.982494   4.173111   6.086920   1.436533
    12  C    3.414293   4.390673   5.133409   3.673238   1.401527
    13  C    4.443454   4.896932   6.431706   2.423150   2.265871
    14  C    2.367221   1.409476   3.130067   7.508923   4.132209
    15  C    2.411243   3.766262   1.417428   8.213333   4.242042
    16  C    3.207765   4.295670   6.239904   4.367510   1.420896
    17  C    5.729663   5.824390   7.199000   1.238751   3.634761
    18  C    5.233378   5.709018   5.531412   3.580721   3.656400
    19  H    2.115282   2.621203   2.463585   6.130202   2.847428
    20  H    2.107327   4.573570   3.669130   6.353549   2.096574
    21  H    2.010541   4.738666   5.023818   6.693879   2.090614
    22  H    2.539030   2.086482   3.730547   8.323537   4.635523
    23  H    3.339414   2.019781   2.818169   8.045890   5.009245
    24  H    2.868299   3.986429   2.093820   9.133170   5.036834
    25  H    2.525021   4.598417   2.087751   8.276609   4.086684
    26  H    3.289356   4.503301   6.681541   5.301162   2.196316
    27  H    6.960320   6.951122   7.472799   2.456599   5.099542
    28  H    2.572694   0.966056   4.737849   6.268127   3.413165
    29  H    4.300419   5.111619   0.964376   9.267459   5.809457
    30  H    5.912716   6.536786   4.957202   5.550609   4.965423
    31  H    6.924223   7.051960   6.260371   4.765060   5.651377
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658083   0.000000
     8  N    3.766614   2.447112   0.000000
     9  N    5.555181   2.373983   2.408845   0.000000
    10  C    5.032167   3.784676   5.850184   5.672854   0.000000
    11  C    3.686316   3.144758   5.231359   5.449282   2.410579
    12  C    2.330962   1.381830   2.724919   3.601111   3.674112
    13  C    1.398130   2.507882   2.406385   4.183715   4.801645
    14  C    5.574840   4.927926   6.646897   6.704272   1.531951
    15  C    6.361544   4.541194   6.822434   6.140068   1.533504
    16  C    1.342935   3.605058   4.512119   5.834535   4.135599
    17  C    2.584984   2.948724   1.422972   3.739450   5.862715
    18  C    4.147791   1.357040   1.408849   1.410429   4.959178
    19  H    4.608485   2.843542   4.835677   4.608361   1.123767
    20  H    4.383188   2.782590   5.121756   4.863803   2.566719
    21  H    4.016719   4.097712   6.062678   6.389733   3.286205
    22  H    6.089656   5.805849   7.596193   7.708959   2.187234
    23  H    6.439203   5.350007   7.006497   6.808117   2.173664
    24  H    7.095985   5.615376   7.858857   7.248011   2.192693
    25  H    6.354214   4.426274   6.838369   6.064328   2.189769
    26  H    2.172715   4.606349   5.603728   6.889015   4.447459
    27  H    4.611404   3.329637   0.996989   2.586937   6.754654
    28  H    4.139219   4.732495   5.962688   6.712155   2.581532
    29  H    7.893371   5.360573   7.544886   6.289689   3.204821
    30  H    6.029285   2.497523   3.281186   0.997371   5.308549
    31  H    6.097245   3.200338   2.593175   0.995010   6.343189
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546296   0.000000
    13  C    3.673179   1.439972   0.000000
    14  C    3.638913   4.671302   5.519890   0.000000
    15  C    3.172677   4.742399   6.034082   2.520995   0.000000
    16  C    2.554611   2.247579   2.174108   4.770049   5.396049
    17  C    4.980109   2.490132   1.448530   6.531311   7.039546
    18  C    4.475932   2.301240   2.776204   5.948513   5.716143
    19  H    2.543265   2.951166   4.104122   2.188704   2.191869
    20  H    1.126962   2.694303   4.043416   4.036877   2.884002
    21  H    1.131009   3.367103   4.293377   4.373151   3.862355
    22  H    3.953526   5.418821   6.241492   1.122894   2.845362
    23  H    4.526059   5.336025   6.216782   1.122702   2.698264
    24  H    3.887090   5.695534   6.920959   2.595156   1.122358
    25  H    2.844729   4.653284   6.024052   3.456377   1.123099
    26  H    2.853523   3.288793   3.241756   4.928647   5.660385
    27  H    6.216714   3.720100   3.308904   7.508915   7.683132
    28  H    3.515892   4.008056   4.401136   1.928418   4.030621
    29  H    4.859311   5.976144   7.314490   3.901225   1.928360
    30  H    5.282499   3.863368   4.721726   6.410907   5.549380
    31  H    6.308966   4.328379   4.703892   7.232163   6.852200
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600673   0.000000
    18  C    4.487577   2.486442   0.000000
    19  H    3.955737   4.994140   3.916569   0.000000
    20  H    3.433459   5.165466   4.125184   2.504713   0.000000
    21  H    2.750335   5.667543   5.396433   3.621335   1.869483
    22  H    5.135956   7.369856   6.911380   3.116737   4.468234
    23  H    5.742815   7.068347   6.242350   2.580399   4.722274
    24  H    6.047182   7.991224   6.800077   3.097075   3.777278
    25  H    5.324372   7.069750   5.668656   2.700869   2.308470
    26  H    1.095635   4.639944   5.562144   4.529254   3.888894
    27  H    5.457383   2.074328   2.094478   5.705557   6.057691
    28  H    3.500696   5.471966   5.645758   2.819190   4.297661
    29  H    7.074649   8.076294   6.290350   3.404073   4.263947
    30  H    6.101293   4.518037   2.042777   4.295135   4.549006
    31  H    6.516412   4.005203   2.051524   5.240914   5.780360
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.432174   0.000000
    23  H    5.338907   1.844063   0.000000
    24  H    4.376525   2.505173   2.701221   0.000000
    25  H    3.370314   3.683383   3.788750   1.829167   0.000000
    26  H    2.675639   5.056505   5.992955   6.140001   5.576703
    27  H    7.046104   8.492082   7.790128   8.730879   7.713069
    28  H    4.144004   2.328168   2.824639   4.284607   4.683530
    29  H    5.602389   4.335059   3.516283   2.273981   2.344806
    30  H    6.242205   7.395792   6.433628   6.653557   5.445130
    31  H    7.281095   8.285744   7.240899   7.937047   6.880221
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541586   0.000000
    28  H    3.598993   6.841621   0.000000
    29  H    7.471533   8.263481   5.607008   0.000000
    30  H    7.100176   3.564442   6.698377   5.491462   0.000000
    31  H    7.590826   2.428247   7.202568   6.884653   1.675264
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.299468   -1.042450   -0.691211
      2          8           0       -2.220405   -1.202131    2.233745
      3          8           0       -3.455268    2.259404    0.102344
      4          8           0        4.294368   -0.802843    0.947251
      5          7           0        0.059197   -1.112281   -1.040706
      6          7           0        1.823114   -2.343238   -0.201250
      7          7           0        0.948029    1.188859   -0.575541
      8          7           0        3.163940    1.113961    0.460069
      9          7           0        2.126158    3.203333   -0.139990
     10          6           0       -2.583200    0.056912    0.181354
     11          6           0       -1.231093   -0.830816   -1.606000
     12          6           0        1.004892   -0.191785   -0.568873
     13          6           0        2.098878   -0.979582   -0.062819
     14          6           0       -3.193908   -0.555594    1.445769
     15          6           0       -3.588195    0.987308   -0.508561
     16          6           0        0.608191   -2.394812   -0.771142
     17          6           0        3.260696   -0.305584    0.479534
     18          6           0        2.053841    1.796227   -0.075702
     19          1           0       -1.646530    0.621251    0.440243
     20          1           0       -1.239922    0.225247   -1.999314
     21          1           0       -1.435605   -1.584864   -2.423782
     22          1           0       -4.013005   -1.271829    1.168318
     23          1           0       -3.597180    0.268924    2.092299
     24          1           0       -4.632655    0.596791   -0.380935
     25          1           0       -3.355060    1.061602   -1.604681
     26          1           0        0.060879   -3.308560   -1.027914
     27          1           0        3.960092    1.624802    0.774981
     28          1           0       -1.832345   -1.899356    1.689180
     29          1           0       -4.150301    2.816142   -0.267782
     30          1           0        1.274830    3.658054   -0.391424
     31          1           0        2.629330    3.647876    0.594343
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6068515      0.2702233      0.2238723
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0324300696 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143973994749     A.U. after   12 cycles
             Convg  =    0.8575D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000045325   -0.000350875    0.000099800
      2        8          -0.000136421    0.000541946   -0.000250129
      3        8           0.000020093    0.000111461    0.000235911
      4        8           0.000098728   -0.000063729   -0.000094968
      5        7          -0.000351411    0.000051039   -0.000416437
      6        7           0.000090784    0.000063953   -0.000215099
      7        7          -0.000068177    0.000199251    0.000066683
      8        7           0.000069739    0.000077140   -0.000413114
      9        7          -0.000258469   -0.000124841   -0.000619895
     10        6           0.000163535    0.000245062   -0.000178451
     11        6           0.000107083    0.000192427   -0.000235111
     12        6           0.000272479   -0.000090403    0.000071869
     13        6          -0.000178360   -0.000205929    0.000108360
     14        6           0.000396061   -0.000223899    0.000283244
     15        6          -0.000191639   -0.000068777    0.000765407
     16        6          -0.000157203   -0.000103290    0.000330175
     17        6           0.000004135    0.000460021    0.000292198
     18        6           0.000085986    0.000008092    0.000673541
     19        1           0.000006511   -0.000113020   -0.000015643
     20        1          -0.000084194    0.000093081    0.000054873
     21        1           0.000007843   -0.000008454    0.000026683
     22        1          -0.000177858   -0.000256882   -0.000187628
     23        1           0.000171460   -0.000223750   -0.000046260
     24        1          -0.000047994    0.000113817   -0.000464505
     25        1           0.000058299    0.000027808    0.000071478
     26        1           0.000013592   -0.000012716   -0.000077507
     27        1          -0.000013562   -0.000058146    0.000123182
     28        1          -0.000079254   -0.000175323    0.000009023
     29        1          -0.000054338    0.000074306   -0.000055469
     30        1           0.000090081   -0.000020681   -0.000056724
     31        1           0.000097146   -0.000158687    0.000114513
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000765407 RMS     0.000219727

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000605513 RMS     0.000109711
 Search for a local minimum.
 Step number  36 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   35   36
 DE= -5.15D-05 DEPred=-4.20D-05 R= 1.23D+00
 SS=  1.41D+00  RLast= 4.25D-01 DXNew= 3.5676D+00 1.2737D+00
 Trust test= 1.23D+00 RLast= 4.25D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00024   0.00252   0.00339   0.00598   0.00707
     Eigenvalues ---    0.00837   0.01160   0.01351   0.01516   0.01627
     Eigenvalues ---    0.01851   0.01925   0.01986   0.02018   0.02230
     Eigenvalues ---    0.02253   0.02365   0.02462   0.02849   0.03424
     Eigenvalues ---    0.03710   0.03880   0.03905   0.04210   0.04799
     Eigenvalues ---    0.05149   0.05536   0.06453   0.06517   0.07453
     Eigenvalues ---    0.07817   0.07951   0.08320   0.10150   0.11054
     Eigenvalues ---    0.11936   0.12506   0.14310   0.14646   0.15383
     Eigenvalues ---    0.15986   0.16016   0.16358   0.16720   0.17204
     Eigenvalues ---    0.21247   0.23029   0.24158   0.24324   0.24499
     Eigenvalues ---    0.25031   0.25102   0.25421   0.26054   0.26625
     Eigenvalues ---    0.28155   0.29260   0.31146   0.32159   0.34088
     Eigenvalues ---    0.34262   0.34814   0.34925   0.35852   0.36104
     Eigenvalues ---    0.38449   0.40449   0.42607   0.43426   0.43984
     Eigenvalues ---    0.44559   0.45068   0.45303   0.45612   0.47044
     Eigenvalues ---    0.49277   0.50790   0.52114   0.52948   0.53209
     Eigenvalues ---    0.53591   0.55655   0.57695   0.60535   0.68047
     Eigenvalues ---    0.87257   0.982321000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-5.65520842D-06.
 DIIS coeffs:      0.88164      0.35313      0.03185     -0.27464      0.00802
 Iteration  1 RMS(Cart)=  0.01002613 RMS(Int)=  0.00080286
 Iteration  2 RMS(Cart)=  0.00028993 RMS(Int)=  0.00068428
 Iteration  3 RMS(Cart)=  0.00000126 RMS(Int)=  0.00068428
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00068428
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70599  -0.00002   0.00044  -0.00026   0.00018   2.70617
    R2        2.68783   0.00036   0.00005   0.00024   0.00029   2.68812
    R3        2.66352  -0.00006  -0.00004  -0.00038  -0.00042   2.66310
    R4        1.82558  -0.00011   0.00021  -0.00013   0.00008   1.82566
    R5        2.67855  -0.00023  -0.00015   0.00001  -0.00015   2.67840
    R6        1.82241  -0.00001  -0.00001  -0.00005  -0.00006   1.82235
    R7        2.34090  -0.00013  -0.00004  -0.00002  -0.00005   2.34085
    R8        2.71465   0.00013   0.00004  -0.00009  -0.00005   2.71460
    R9        2.64850  -0.00011   0.00011  -0.00020  -0.00009   2.64842
   R10        2.68510   0.00009  -0.00007   0.00041   0.00034   2.68544
   R11        2.64208  -0.00008  -0.00003   0.00008   0.00005   2.64213
   R12        2.53778  -0.00019   0.00010  -0.00042  -0.00032   2.53746
   R13        2.61128  -0.00010   0.00007  -0.00007   0.00000   2.61128
   R14        2.56443   0.00007  -0.00003   0.00001  -0.00002   2.56441
   R15        2.68903   0.00023  -0.00022   0.00047   0.00025   2.68928
   R16        2.66234  -0.00007   0.00022  -0.00029  -0.00007   2.66227
   R17        1.88404   0.00004  -0.00002  -0.00002  -0.00003   1.88400
   R18        2.66532   0.00061  -0.00023   0.00123   0.00100   2.66633
   R19        1.88476   0.00011  -0.00002   0.00021   0.00019   1.88495
   R20        1.88030   0.00013  -0.00005   0.00025   0.00020   1.88050
   R21        2.89497   0.00004  -0.00002  -0.00003  -0.00031   2.89465
   R22        2.89790  -0.00042  -0.00030  -0.00135  -0.00063   2.89728
   R23        2.12361   0.00007  -0.00035   0.00033  -0.00002   2.12359
   R24        2.12965  -0.00010   0.00020  -0.00019   0.00001   2.12966
   R25        2.13730  -0.00001  -0.00001   0.00014   0.00014   2.13743
   R26        2.72115   0.00008  -0.00010   0.00007  -0.00003   2.72112
   R27        2.73733  -0.00028   0.00001  -0.00043  -0.00042   2.73690
   R28        2.12196  -0.00015   0.00004  -0.00049   0.00038   2.12235
   R29        2.12160   0.00028  -0.00064   0.00051  -0.00013   2.12147
   R30        4.90413   0.00004  -0.00528   0.00232  -0.00327   4.90087
   R31        5.37695  -0.00025  -0.01698  -0.00925  -0.02721   5.34975
   R32        2.12095  -0.00011  -0.00024  -0.00055   0.00051   2.12146
   R33        2.12235  -0.00006  -0.00003  -0.00002  -0.00004   2.12231
   R34        2.07045  -0.00003   0.00001  -0.00006  -0.00005   2.07040
    A1        2.01143   0.00043  -0.00053   0.00100   0.00047   2.01190
    A2        1.86854   0.00021  -0.00029   0.00102   0.00073   1.86927
    A3        1.85991  -0.00010   0.00004  -0.00017  -0.00013   1.85978
    A4        2.22668   0.00006  -0.00011   0.00028   0.00016   2.22684
    A5        2.21248  -0.00005   0.00025  -0.00042  -0.00017   2.21231
    A6        1.84237  -0.00002  -0.00007  -0.00011  -0.00018   1.84219
    A7        1.83166   0.00003  -0.00011   0.00007  -0.00004   1.83162
    A8        1.99531   0.00006  -0.00007   0.00026   0.00019   1.99549
    A9        2.14347   0.00004  -0.00002   0.00012   0.00010   2.14357
   A10        2.04040  -0.00009   0.00003  -0.00014  -0.00010   2.04029
   A11        2.09579   0.00005  -0.00018   0.00047   0.00029   2.09608
   A12        2.00708   0.00000   0.00044  -0.00099  -0.00055   2.00653
   A13        2.02418  -0.00006   0.00053  -0.00132  -0.00079   2.02339
   A14        1.99765  -0.00003   0.00038  -0.00103  -0.00065   1.99700
   A15        1.84936   0.00009  -0.00029  -0.00012  -0.00051   1.84884
   A16        1.89812  -0.00008  -0.00125   0.00082  -0.00019   1.89792
   A17        1.93989   0.00002   0.00019  -0.00029  -0.00022   1.93967
   A18        1.93119  -0.00001   0.00080  -0.00011   0.00012   1.93131
   A19        1.92082   0.00000  -0.00018   0.00052   0.00077   1.92158
   A20        1.92326   0.00000   0.00070  -0.00079   0.00002   1.92328
   A21        1.97406  -0.00004   0.00011   0.00018   0.00029   1.97436
   A22        1.93693   0.00006  -0.00034   0.00042   0.00007   1.93701
   A23        1.80289   0.00002  -0.00006   0.00000  -0.00006   1.80283
   A24        1.90496  -0.00004   0.00033  -0.00046  -0.00014   1.90483
   A25        1.89264   0.00001   0.00009  -0.00022  -0.00014   1.89250
   A26        1.95088  -0.00001  -0.00014   0.00011  -0.00003   1.95085
   A27        2.24827   0.00003  -0.00008   0.00014   0.00006   2.24833
   A28        1.84588  -0.00002   0.00000   0.00007   0.00007   1.84595
   A29        2.18901   0.00000   0.00008  -0.00022  -0.00014   2.18887
   A30        1.92726   0.00000   0.00009  -0.00007   0.00001   1.92727
   A31        2.27719  -0.00003  -0.00004  -0.00015  -0.00018   2.27701
   A32        2.07873   0.00003  -0.00005   0.00022   0.00017   2.07890
   A33        1.94925  -0.00024  -0.00138  -0.00131   0.00118   1.95043
   A34        1.92770   0.00002  -0.00070   0.00041  -0.00219   1.92550
   A35        1.83695   0.00019   0.00169   0.00124   0.00174   1.83870
   A36        2.94185  -0.00031   0.00411  -0.00345  -0.00665   2.93520
   A37        1.91972   0.00005  -0.00002  -0.00064  -0.00142   1.91829
   A38        1.90166   0.00001   0.00092   0.00083   0.00105   1.90271
   A39        1.00333  -0.00006   0.00059  -0.00008   0.00120   1.00453
   A40        1.92699  -0.00003  -0.00041  -0.00046  -0.00018   1.92681
   A41        1.27125   0.00007  -0.01228  -0.00478  -0.01722   1.25403
   A42        1.45060   0.00004   0.01257   0.00516   0.01736   1.46797
   A43        1.86413  -0.00007   0.00019  -0.00037  -0.00011   1.86402
   A44        2.06299  -0.00010   0.00258  -0.00037   0.00186   2.06486
   A45        1.92893  -0.00004   0.00101  -0.00048   0.00053   1.92947
   A46        1.91963   0.00008  -0.00012   0.00006  -0.00012   1.91951
   A47        0.86452   0.00005   0.00510   0.00221   0.00729   0.87181
   A48        1.92582   0.00022  -0.00154   0.00233   0.00070   1.92652
   A49        1.92110  -0.00006  -0.00005  -0.00052  -0.00056   1.92054
   A50        1.06762   0.00018  -0.00685   0.00021  -0.00666   1.06096
   A51        2.28988   0.00001  -0.00126   0.00055  -0.00062   2.28926
   A52        1.90411  -0.00013   0.00049  -0.00100  -0.00044   1.90366
   A53        1.97728   0.00002   0.00008   0.00003   0.00011   1.97740
   A54        2.11216  -0.00007   0.00018  -0.00068  -0.00050   2.11166
   A55        2.19371   0.00005  -0.00027   0.00065   0.00038   2.19409
   A56        2.05145  -0.00007   0.00015  -0.00030  -0.00015   2.05130
   A57        2.24448   0.00009  -0.00023   0.00044   0.00022   2.24470
   A58        1.98725  -0.00002   0.00007  -0.00014  -0.00007   1.98717
   A59        2.17172  -0.00012   0.00000  -0.00018  -0.00019   2.17153
   A60        2.06179   0.00002   0.00000  -0.00013  -0.00014   2.06166
   A61        2.04886   0.00010  -0.00004   0.00016   0.00012   2.04899
   A62        1.08182  -0.00005   0.00803   0.00339   0.01156   1.09338
   A63        1.28557  -0.00017   0.00281  -0.00158   0.00110   1.28667
    D1       -2.66445  -0.00012   0.00577  -0.00913  -0.00370  -2.66814
    D2        1.54220  -0.00011   0.00563  -0.00936  -0.00345   1.53875
    D3       -0.57806  -0.00007   0.00547  -0.00873  -0.00321  -0.58127
    D4        1.47598  -0.00001  -0.00005   0.00143   0.00138   1.47735
    D5       -0.67179   0.00003  -0.00030   0.00159   0.00129  -0.67051
    D6       -2.76492  -0.00001   0.00007   0.00125   0.00132  -2.76360
    D7       -1.04583   0.00009   0.00576   0.00692   0.01278  -1.03305
    D8        1.09650   0.00000   0.00424   0.00547   0.01022   1.10672
    D9       -3.10679   0.00008   0.00439   0.00586   0.00987  -3.09692
   D10       -0.73173   0.00002   0.08474   0.03456   0.11908  -0.61265
   D11       -3.03987  -0.00012   0.00500  -0.00284   0.00215  -3.03772
   D12       -2.12176  -0.00009   0.01072  -0.00048   0.01033  -2.11143
   D13       -0.94458   0.00009   0.00383  -0.00052   0.00324  -0.94134
   D14        1.15891  -0.00004   0.00501  -0.00204   0.00295   1.16186
   D15       -1.77625   0.00010  -0.00442   0.00952   0.00510  -1.77115
   D16        0.38911   0.00012  -0.00454   0.00984   0.00530   0.39442
   D17        2.51820   0.00009  -0.00446   0.00956   0.00510   2.52330
   D18        1.29452   0.00000  -0.00300   0.00414   0.00114   1.29566
   D19       -2.82330   0.00002  -0.00312   0.00446   0.00134  -2.82196
   D20       -0.69421  -0.00001  -0.00304   0.00418   0.00114  -0.69307
   D21       -0.04367  -0.00007   0.00176  -0.00539  -0.00363  -0.04731
   D22        3.10556  -0.00006   0.00115  -0.00399  -0.00283   3.10273
   D23       -3.12639   0.00001   0.00056  -0.00089  -0.00033  -3.12673
   D24        0.02284   0.00002  -0.00004   0.00051   0.00046   0.02330
   D25       -3.10772   0.00002  -0.00114   0.00365   0.00251  -3.10521
   D26        0.04183   0.00008  -0.00093   0.00380   0.00287   0.04470
   D27       -0.02437  -0.00006   0.00003  -0.00076  -0.00074  -0.02511
   D28        3.12518   0.00000   0.00023  -0.00061  -0.00038   3.12480
   D29        0.00101  -0.00005  -0.00003  -0.00031  -0.00034   0.00067
   D30       -3.13599  -0.00004   0.00054  -0.00102  -0.00048  -3.13647
   D31        0.01444   0.00007   0.00000   0.00066   0.00067   0.01511
   D32       -3.13555   0.00001  -0.00021   0.00049   0.00028  -3.13527
   D33       -3.10899  -0.00003  -0.00030  -0.00023  -0.00052  -3.10951
   D34        0.02358  -0.00003   0.00041  -0.00188  -0.00147   0.02212
   D35       -0.04044   0.00005   0.00033   0.00134   0.00167  -0.03877
   D36        3.05671  -0.00007  -0.00077  -0.00274  -0.00351   3.05320
   D37        3.11391   0.00001   0.00018   0.00066   0.00084   3.11474
   D38       -0.03124   0.00000  -0.00018   0.00057   0.00039  -0.03085
   D39        0.06251  -0.00002   0.00223  -0.00514  -0.00291   0.05960
   D40       -3.08264  -0.00004   0.00188  -0.00523  -0.00335  -3.08599
   D41        0.04776  -0.00003  -0.00044  -0.00079  -0.00123   0.04653
   D42       -3.04969   0.00009   0.00065   0.00327   0.00391  -3.04578
   D43        3.09640   0.00000  -0.00255   0.00515   0.00260   3.09900
   D44       -0.00105   0.00012  -0.00146   0.00921   0.00775   0.00670
   D45        0.19830   0.00005   0.00011   0.00017   0.00028   0.19858
   D46       -2.98458  -0.00006  -0.00091  -0.00363  -0.00454  -2.98912
   D47        2.59521  -0.00008   0.00192  -0.00434  -0.00242   2.59279
   D48       -0.58767  -0.00020   0.00090  -0.00814  -0.00724  -0.59491
   D49        1.28724  -0.00004  -0.01980  -0.00906  -0.02897   1.25826
   D50       -0.85964   0.00006  -0.01792  -0.00822  -0.02597  -0.88562
   D51       -2.97415   0.00005  -0.01798  -0.00778  -0.02552  -2.99967
   D52       -1.78159   0.00005  -0.00083  -0.00161  -0.00247  -1.78406
   D53       -2.94137  -0.00010  -0.02103  -0.00821  -0.02944  -2.97080
   D54        1.19494   0.00000  -0.01914  -0.00737  -0.02644   1.16850
   D55       -0.91957   0.00000  -0.01921  -0.00693  -0.02599  -0.94555
   D56        0.27299   0.00000  -0.00206  -0.00076  -0.00293   0.27006
   D57       -0.81162  -0.00012  -0.01975  -0.00892  -0.02882  -0.84044
   D58       -2.95850  -0.00002  -0.01786  -0.00809  -0.02582  -2.98432
   D59        1.21018  -0.00002  -0.01793  -0.00765  -0.02537   1.18481
   D60        2.40273  -0.00002  -0.00078  -0.00147  -0.00231   2.40042
   D61       -2.75660   0.00002   0.00580   0.00157   0.00730  -2.74930
   D62        1.55385   0.00009   0.00272   0.00184   0.00501   1.55887
   D63        1.42930  -0.00002   0.00533   0.00105   0.00632   1.43562
   D64       -0.67313   0.00004   0.00574   0.00113   0.00678  -0.66635
   D65        1.50211  -0.00003   0.00643   0.00129   0.00797   1.51008
   D66       -0.47063   0.00004   0.00335   0.00156   0.00568  -0.46495
   D67       -0.59518  -0.00007   0.00596   0.00078   0.00699  -0.58819
   D68       -2.69761  -0.00001   0.00637   0.00086   0.00745  -2.69016
   D69       -0.62620  -0.00001   0.00567   0.00124   0.00691  -0.61929
   D70       -2.59894   0.00006   0.00259   0.00151   0.00462  -2.59431
   D71       -2.72349  -0.00005   0.00520   0.00072   0.00593  -2.71756
   D72        1.45726   0.00000   0.00561   0.00080   0.00639   1.46366
   D73       -0.01560   0.00002   0.00005  -0.00014  -0.00009  -0.01570
   D74        3.12199   0.00000  -0.00045   0.00048   0.00002   3.12201
   D75        3.13329   0.00003  -0.00053   0.00120   0.00067   3.13396
   D76       -0.01230   0.00001  -0.00103   0.00181   0.00079  -0.01151
   D77        0.00560  -0.00003  -0.00018  -0.00036  -0.00054   0.00506
   D78       -3.13196  -0.00001   0.00022  -0.00026  -0.00004  -3.13200
   D79       -3.13106  -0.00001   0.00043  -0.00112  -0.00069  -3.13175
   D80        0.01456   0.00001   0.00083  -0.00102  -0.00018   0.01438
   D81       -2.71973   0.00029   0.00693   0.00396   0.00850  -2.71122
   D82       -0.56024   0.00004   0.00465   0.00214   0.00752  -0.55272
   D83        1.53902   0.00007   0.00552   0.00247   0.00779   1.54680
   D84        0.21967  -0.00002  -0.00303  -0.00141  -0.00423   0.21544
   D85       -0.71484   0.00004  -0.08439  -0.03009  -0.11410  -0.82894
   D86       -0.36743   0.00002   0.00333   0.00092   0.00434  -0.36310
   D87       -2.60848  -0.00003  -0.00748  -0.00325  -0.01090  -2.61938
   D88        1.68703   0.00003  -0.00697  -0.00202  -0.00833   1.67870
   D89       -0.82946   0.00002  -0.01238  -0.00504  -0.01740  -0.84687
   D90        0.71515   0.00003  -0.01169  -0.00401  -0.01509   0.70006
   D91       -2.55981  -0.00007  -0.00954  -0.00471  -0.01414  -2.57395
   D92        2.13810  -0.00004  -0.00491  -0.00317  -0.00806   2.13005
   D93       -1.72923   0.00003  -0.00289  -0.00108  -0.00410  -1.73332
   D94        0.32862   0.00006  -0.00298  -0.00039  -0.00346   0.32516
   D95        0.22053  -0.00004  -0.00175  -0.00126  -0.00339   0.21714
   D96        2.44122   0.00004  -0.00369  -0.00020  -0.00399   2.43722
         Item               Value     Threshold  Converged?
 Maximum Force            0.000606     0.000450     NO 
 RMS     Force            0.000110     0.000300     YES
 Maximum Displacement     0.070891     0.001800     NO 
 RMS     Displacement     0.010074     0.001200     NO 
 Predicted change in Energy=-1.543581D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.403188    1.357927    0.260590
      2          8           0        2.542351   -0.399287    2.580549
      3          8           0        3.860678   -1.509584   -1.323085
      4          8           0       -4.005881   -0.605641    1.380534
      5          7           0        0.026573    1.384790    0.053467
      6          7           0       -1.760002    1.571147    1.504406
      7          7           0       -0.639425   -0.745536   -1.095350
      8          7           0       -2.768126   -1.606039   -0.249339
      9          7           0       -1.619352   -2.671129   -2.079886
     10          6           0        2.837371   -0.005140    0.195197
     11          6           0        1.289604    1.680793   -0.563530
     12          6           0       -0.804327    0.281917   -0.186171
     13          6           0       -1.915412    0.425272    0.718491
     14          6           0        3.494817   -0.302262    1.546437
     15          6           0        3.854669   -0.144046   -0.943412
     16          6           0       -0.600036    2.113515    1.100261
     17          6           0       -2.975172   -0.561612    0.694871
     18          6           0       -1.651654   -1.649292   -1.107460
     19          1           0        1.969679   -0.699152    0.027007
     20          1           0        1.351620    1.145795   -1.553474
     21          1           0        1.373488    2.802031   -0.686555
     22          1           0        4.251624    0.492085    1.786447
     23          1           0        3.986856   -1.310258    1.500081
     24          1           0        4.874433    0.173287   -0.597478
     25          1           0        3.547228    0.495035   -1.814247
     26          1           0       -0.147582    3.027485    1.500639
     27          1           0       -3.493647   -2.284015   -0.338342
     28          1           0        2.073923    0.444931    2.615467
     29          1           0        4.567099   -1.611413   -1.971595
     30          1           0       -0.757549   -2.753772   -2.575280
     31          1           0       -2.024937   -3.539532   -1.812239
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.913654   0.000000
     3  O    3.585376   4.267213   0.000000
     4  O    6.796032   6.660478   8.367164   0.000000
     5  N    2.385775   3.987257   4.997265   4.688668   0.000000
     6  N    4.350253   4.852931   7.005545   3.130131   2.309069
     7  N    3.939623   4.873995   4.570182   4.181220   2.510303
     8  N    5.982275   6.137238   6.715898   2.278008   4.104521
     9  N    6.155644   6.648360   5.652669   4.683617   4.869367
    10  C    1.432042   2.435630   2.369745   6.971064   3.138882
    11  C    1.422493   3.972574   4.167236   6.086817   1.436507
    12  C    3.412557   4.395342   5.124873   3.673183   1.401481
    13  C    4.441827   4.900900   6.424556   2.423044   2.265885
    14  C    2.366703   1.409253   3.134588   7.508664   4.135677
    15  C    2.410879   3.769035   1.417350   8.209875   4.240923
    16  C    3.208631   4.287193   6.236780   4.367167   1.421076
    17  C    5.727128   5.833112   7.190247   1.238722   3.634605
    18  C    5.230361   5.723077   5.518317   3.580741   3.656480
    19  H    2.115199   2.634094   2.460778   6.127650   2.849417
    20  H    2.107516   4.571134   3.660531   6.354428   2.096457
    21  H    2.010671   4.721085   5.018098   6.694976   2.090547
    22  H    2.548458   2.084888   3.718697   8.340034   4.653085
    23  H    3.341190   2.020859   2.833006   8.024626   5.003980
    24  H    2.871707   3.983253   2.094340   9.131223   5.039168
    25  H    2.521579   4.596066   2.087579   8.274513   4.083507
    26  H    3.291137   4.488287   6.680163   5.300991   2.196153
    27  H    6.956661   6.964582   7.460265   2.456391   5.099567
    28  H    2.547042   0.966100   4.746032   6.292279   3.411571
    29  H    4.299086   5.127462   0.964346   9.259824   5.804695
    30  H    5.910879   6.558622   4.944089   5.551090   4.965164
    31  H    6.920261   7.072330   6.245032   4.767144   5.651415
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658065   0.000000
     8  N    3.766489   2.446951   0.000000
     9  N    5.555522   2.374337   2.409357   0.000000
    10  C    5.033344   3.781774   5.846545   5.669734   0.000000
    11  C    3.686256   3.145006   5.231363   5.449825   2.411145
    12  C    2.330982   1.381832   2.724862   3.601514   3.672847
    13  C    1.398157   2.507778   2.406250   4.184048   4.800838
    14  C    5.578938   4.926205   6.644479   6.701975   1.531785
    15  C    6.360678   4.536712   6.817666   6.135359   1.533173
    16  C    1.342766   3.605057   4.511887   5.834823   4.138068
    17  C    2.584694   2.948633   1.423105   3.739998   5.860461
    18  C    4.147867   1.357029   1.408812   1.410959   4.954947
    19  H    4.609499   2.840645   4.831729   4.605305   1.123758
    20  H    4.383349   2.784110   5.123052   4.865459   2.567091
    21  H    4.016733   4.099288   6.064256   6.391709   3.286434
    22  H    6.114211   5.810235   7.604173   7.708619   2.186189
    23  H    6.428755   5.334571   6.984106   6.789529   2.174251
    24  H    7.098426   5.612018   7.854674   7.242753   2.193123
    25  H    6.351233   4.425369   6.837188   6.065369   2.189049
    26  H    2.172748   4.606166   5.603501   6.889156   4.450949
    27  H    4.611238   3.329648   0.996972   2.587626   6.749795
    28  H    4.147505   4.748645   5.988240   6.737688   2.577426
    29  H    7.889454   5.350275   7.534701   6.277492   3.204225
    30  H    6.029401   2.497430   3.281724   0.997472   5.306032
    31  H    6.098308   3.199998   2.594876   0.995116   6.337489
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546331   0.000000
    13  C    3.673152   1.439956   0.000000
    14  C    3.639702   4.671812   5.521357   0.000000
    15  C    3.170789   4.739314   6.031573   2.520689   0.000000
    16  C    2.554640   2.247531   2.173967   4.775235   5.396070
    17  C    4.979988   2.490050   1.448306   6.530941   7.035984
    18  C    4.476196   2.301370   2.776234   5.945068   5.710716
    19  H    2.544676   2.950093   4.103219   2.189118   2.191585
    20  H    1.126969   2.695164   4.044067   4.037278   2.881166
    21  H    1.131081   3.368120   4.294182   4.372976   3.860259
    22  H    3.963456   5.431209   6.259180   1.123098   2.830965
    23  H    4.525488   5.322959   6.201590   1.122634   2.710752
    24  H    3.889052   5.694671   6.920785   2.593426   1.122626
    25  H    2.840278   4.651030   6.021633   3.454363   1.123076
    26  H    2.853048   3.288585   3.241681   4.935219   5.661273
    27  H    6.216905   3.720162   3.308769   7.504556   7.677455
    28  H    3.499791   4.019958   4.417431   1.928746   4.022880
    29  H    4.854199   5.968639   7.308050   3.903872   1.928182
    30  H    5.282362   3.863346   4.721853   6.409452   5.544927
    31  H    6.308506   4.328679   4.704918   7.226915   6.844994
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600267   0.000000
    18  C    4.487611   2.486593   0.000000
    19  H    3.958081   4.991644   3.912012   0.000000
    20  H    3.433330   5.166375   4.126875   2.506740   0.000000
    21  H    2.749829   5.668622   5.398418   3.622554   1.869531
    22  H    5.161249   7.384335   6.914397   3.118004   4.471290
    23  H    5.737739   7.048310   6.221496   2.571459   4.722379
    24  H    6.051166   7.989152   6.794975   3.096567   3.777553
    25  H    5.321055   7.067806   5.667986   2.702769   2.304818
    26  H    1.095609   4.639628   5.562073   4.532352   3.887927
    27  H    5.457182   2.074371   2.094600   5.700280   6.059435
    28  H    3.497153   5.495014   5.667969   2.831946   4.288706
    29  H    7.071822   8.068332   6.278619   3.401944   4.256328
    30  H    6.101221   4.518552   2.042988   4.293149   4.549649
    31  H    6.516897   4.007063   2.051600   5.235221   5.781036
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.442438   0.000000
    23  H    5.340597   1.844057   0.000000
    24  H    4.378908   2.484476   2.718171   0.000000
    25  H    3.364382   3.668948   3.799622   1.829076   0.000000
    26  H    2.673631   5.085564   5.992462   6.145664   5.572558
    27  H    7.048270   8.497687   7.764401   8.725265   7.712025
    28  H    4.117023   2.330640   2.825612   4.270792   4.668566
    29  H    5.597228   4.318229   3.532691   2.273281   2.345638
    30  H    6.243040   7.392704   6.418853   6.648202   5.446561
    31  H    7.282298   8.282493   7.216840   7.928554   6.879444
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541409   0.000000
    28  H    3.584343   6.868039   0.000000
    29  H    7.470209   8.252002   5.611204   0.000000
    30  H    7.099868   3.565220   6.722558   5.479169   0.000000
    31  H    7.591136   2.430186   7.230572   6.870078   1.675088
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.299366   -1.038209   -0.687051
      2          8           0       -2.230548   -1.231345    2.219380
      3          8           0       -3.442384    2.267915    0.099064
      4          8           0        4.293332   -0.806162    0.946517
      5          7           0        0.058605   -1.110156   -1.043028
      6          7           0        1.822596   -2.343385   -0.206796
      7          7           0        0.947770    1.189691   -0.572162
      8          7           0        3.163218    1.111960    0.463847
      9          7           0        2.127445    3.203300   -0.134874
     10          6           0       -2.581489    0.061766    0.185419
     11          6           0       -1.233008   -0.827545   -1.604649
     12          6           0        1.004227   -0.190982   -0.568613
     13          6           0        2.098263   -0.980058   -0.064709
     14          6           0       -3.194129   -0.550204    1.448958
     15          6           0       -3.584208    0.993639   -0.505079
     16          6           0        0.607627   -2.393472   -0.776325
     17          6           0        3.259910   -0.307770    0.479530
     18          6           0        2.053108    1.795805   -0.069783
     19          1           0       -1.643805    0.624357    0.444400
     20          1           0       -1.241818    0.228502   -1.998027
     21          1           0       -1.440360   -1.581482   -2.421918
     22          1           0       -4.032197   -1.243975    1.170258
     23          1           0       -3.572668    0.275423    2.108771
     24          1           0       -4.630566    0.609040   -0.372762
     25          1           0       -3.354131    1.061373   -1.602246
     26          1           0        0.059885   -3.306295   -1.035343
     27          1           0        3.958310    1.621776    0.783017
     28          1           0       -1.857543   -1.924712    1.659506
     29          1           0       -4.137233    2.825750   -0.269675
     30          1           0        1.276973    3.658521   -0.388689
     31          1           0        2.627626    3.647197    0.602032
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6063768      0.2705767      0.2238576
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0931138928 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.143988932626     A.U. after   12 cycles
             Convg  =    0.4733D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000031609   -0.000271661    0.000123695
      2        8          -0.000341552    0.000144692   -0.000180232
      3        8           0.000102714    0.000057672    0.000208500
      4        8           0.000040844   -0.000052935   -0.000077264
      5        7          -0.000290431    0.000093834   -0.000298933
      6        7           0.000022894    0.000023308   -0.000144261
      7        7           0.000015981    0.000062498    0.000159445
      8        7           0.000202978   -0.000044200   -0.000288948
      9        7          -0.000214457   -0.000035316   -0.000239722
     10        6          -0.000061185    0.000307853   -0.000153945
     11        6           0.000117501    0.000139748   -0.000201179
     12        6           0.000241458   -0.000182690    0.000025694
     13        6          -0.000126304   -0.000082181    0.000091070
     14        6           0.000605709    0.000256219    0.000355030
     15        6          -0.000006671   -0.000066406    0.000664237
     16        6           0.000030759   -0.000030552    0.000204762
     17        6          -0.000009514    0.000215010    0.000235525
     18        6          -0.000215150    0.000221892    0.000111389
     19        1          -0.000006098   -0.000076972    0.000029808
     20        1          -0.000068104    0.000081872    0.000074083
     21        1           0.000014869   -0.000059075    0.000042461
     22        1          -0.000068716   -0.000305138   -0.000211803
     23        1           0.000044998   -0.000185586   -0.000016984
     24        1          -0.000197574    0.000007473   -0.000497735
     25        1           0.000089783    0.000045205   -0.000009869
     26        1          -0.000009828    0.000008267   -0.000050726
     27        1          -0.000016737   -0.000044738    0.000062021
     28        1          -0.000013162   -0.000132527   -0.000048934
     29        1          -0.000041372    0.000035400   -0.000081060
     30        1           0.000069114   -0.000018767   -0.000001409
     31        1           0.000118862   -0.000112198    0.000115283
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000664237 RMS     0.000178397

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000256644 RMS     0.000075593
 Search for a local minimum.
 Step number  37 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37
 DE= -1.49D-05 DEPred=-1.54D-05 R= 9.68D-01
 SS=  1.41D+00  RLast= 1.95D-01 DXNew= 3.5676D+00 5.8523D-01
 Trust test= 9.68D-01 RLast= 1.95D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00031   0.00250   0.00337   0.00564   0.00694
     Eigenvalues ---    0.00846   0.01015   0.01329   0.01502   0.01626
     Eigenvalues ---    0.01839   0.01925   0.01943   0.02016   0.02241
     Eigenvalues ---    0.02288   0.02405   0.02487   0.03223   0.03407
     Eigenvalues ---    0.03727   0.03809   0.03961   0.04207   0.04857
     Eigenvalues ---    0.05155   0.05518   0.06481   0.06487   0.07434
     Eigenvalues ---    0.07817   0.07930   0.08153   0.09824   0.10995
     Eigenvalues ---    0.11861   0.12486   0.14185   0.14577   0.15282
     Eigenvalues ---    0.15988   0.16013   0.16347   0.16768   0.17219
     Eigenvalues ---    0.21197   0.22958   0.24157   0.24387   0.24507
     Eigenvalues ---    0.25030   0.25105   0.25486   0.26081   0.26634
     Eigenvalues ---    0.28203   0.29568   0.31116   0.32169   0.34102
     Eigenvalues ---    0.34285   0.34816   0.34917   0.35827   0.35911
     Eigenvalues ---    0.38239   0.40571   0.42602   0.43419   0.43961
     Eigenvalues ---    0.44554   0.45078   0.45300   0.45606   0.46939
     Eigenvalues ---    0.49236   0.50706   0.51969   0.52991   0.53163
     Eigenvalues ---    0.53383   0.55468   0.57726   0.60566   0.68063
     Eigenvalues ---    0.87255   0.982211000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-3.46261533D-06.
 DIIS coeffs:      1.94358     -0.83071     -0.62171      0.59358     -0.08474
 Iteration  1 RMS(Cart)=  0.00977534 RMS(Int)=  0.00075245
 Iteration  2 RMS(Cart)=  0.00005350 RMS(Int)=  0.00075200
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00075200
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70617  -0.00005  -0.00065  -0.00003  -0.00068   2.70549
    R2        2.68812   0.00021   0.00027  -0.00001   0.00026   2.68838
    R3        2.66310   0.00007  -0.00022  -0.00017  -0.00039   2.66271
    R4        1.82566  -0.00011  -0.00023  -0.00004  -0.00027   1.82539
    R5        2.67840  -0.00012  -0.00023   0.00027   0.00004   2.67844
    R6        1.82235   0.00002   0.00000   0.00007   0.00008   1.82243
    R7        2.34085  -0.00007  -0.00006  -0.00006  -0.00013   2.34072
    R8        2.71460   0.00008   0.00002   0.00020   0.00022   2.71482
    R9        2.64842  -0.00003  -0.00023   0.00030   0.00007   2.64848
   R10        2.68544   0.00004   0.00026   0.00013   0.00039   2.68584
   R11        2.64213  -0.00004  -0.00012   0.00021   0.00008   2.64222
   R12        2.53746  -0.00005  -0.00027   0.00007  -0.00020   2.53726
   R13        2.61128  -0.00012  -0.00009  -0.00017  -0.00026   2.61102
   R14        2.56441   0.00003   0.00009  -0.00021  -0.00012   2.56430
   R15        2.68928   0.00014   0.00039   0.00001   0.00040   2.68968
   R16        2.66227  -0.00019   0.00010  -0.00111  -0.00101   2.66126
   R17        1.88400   0.00004   0.00004   0.00004   0.00008   1.88408
   R18        2.66633   0.00021   0.00113   0.00005   0.00118   2.66750
   R19        1.88495   0.00006   0.00017   0.00024   0.00041   1.88536
   R20        1.88050   0.00008   0.00022   0.00027   0.00049   1.88099
   R21        2.89465   0.00005  -0.00009  -0.00014   0.00002   2.89467
   R22        2.89728  -0.00015  -0.00052   0.00016  -0.00148   2.89580
   R23        2.12359   0.00005   0.00045  -0.00032   0.00013   2.12373
   R24        2.12966  -0.00011  -0.00027  -0.00022  -0.00049   2.12917
   R25        2.13743  -0.00006   0.00004  -0.00029  -0.00025   2.13719
   R26        2.72112   0.00009   0.00023  -0.00002   0.00020   2.72133
   R27        2.73690  -0.00010  -0.00048   0.00027  -0.00021   2.73669
   R28        2.12235  -0.00014  -0.00008  -0.00095  -0.00193   2.12042
   R29        2.12147   0.00019   0.00107  -0.00002   0.00105   2.12252
   R30        4.90087   0.00005   0.00139  -0.00019   0.00152   4.90239
   R31        5.34975  -0.00023  -0.00397  -0.00439  -0.00714   5.34261
   R32        2.12146  -0.00019   0.00026  -0.00087  -0.00233   2.11913
   R33        2.12231   0.00001   0.00011   0.00009   0.00020   2.12251
   R34        2.07040  -0.00002  -0.00008   0.00003  -0.00005   2.07035
    A1        2.01190   0.00025   0.00087   0.00025   0.00112   2.01302
    A2        1.86927   0.00003   0.00130  -0.00055   0.00075   1.87003
    A3        1.85978  -0.00003  -0.00033   0.00037   0.00003   1.85982
    A4        2.22684   0.00003   0.00017   0.00003   0.00018   2.22702
    A5        2.21231  -0.00006  -0.00031  -0.00047  -0.00080   2.21152
    A6        1.84219   0.00002  -0.00010   0.00005  -0.00005   1.84214
    A7        1.83162   0.00004  -0.00003   0.00028   0.00025   1.83187
    A8        1.99549   0.00003   0.00019   0.00001   0.00020   1.99569
    A9        2.14357   0.00004   0.00017   0.00007   0.00024   2.14381
   A10        2.04029  -0.00005  -0.00033   0.00021  -0.00013   2.04016
   A11        2.09608   0.00001   0.00051  -0.00022   0.00028   2.09636
   A12        2.00653  -0.00004  -0.00078  -0.00131  -0.00211   2.00442
   A13        2.02339  -0.00008  -0.00097  -0.00179  -0.00278   2.02061
   A14        1.99700  -0.00002  -0.00103  -0.00137  -0.00242   1.99458
   A15        1.84884   0.00007   0.00043   0.00010   0.00053   1.84937
   A16        1.89792  -0.00003   0.00119   0.00031   0.00146   1.89938
   A17        1.93967  -0.00001  -0.00008   0.00007   0.00012   1.93979
   A18        1.93131  -0.00007  -0.00165  -0.00031  -0.00135   1.92996
   A19        1.92158  -0.00001   0.00105  -0.00074  -0.00005   1.92153
   A20        1.92328   0.00005  -0.00092   0.00056  -0.00066   1.92262
   A21        1.97436  -0.00005  -0.00009   0.00031   0.00022   1.97458
   A22        1.93701   0.00005   0.00044   0.00019   0.00062   1.93763
   A23        1.80283   0.00001   0.00010  -0.00039  -0.00029   1.80253
   A24        1.90483  -0.00003  -0.00050  -0.00007  -0.00058   1.90425
   A25        1.89250   0.00002  -0.00007  -0.00016  -0.00023   1.89227
   A26        1.95085   0.00000   0.00016   0.00011   0.00027   1.95112
   A27        2.24833   0.00003   0.00005   0.00015   0.00019   2.24852
   A28        1.84595  -0.00002   0.00000   0.00004   0.00005   1.84600
   A29        2.18887  -0.00001  -0.00005  -0.00021  -0.00027   2.18860
   A30        1.92727  -0.00002   0.00002  -0.00019  -0.00018   1.92709
   A31        2.27701   0.00003  -0.00014   0.00018   0.00005   2.27705
   A32        2.07890   0.00000   0.00012   0.00001   0.00013   2.07903
   A33        1.95043  -0.00022   0.00225  -0.00187  -0.00422   1.94621
   A34        1.92550   0.00004   0.00008   0.00083   0.00377   1.92927
   A35        1.83870   0.00013  -0.00117   0.00114   0.00097   1.83967
   A36        2.93520  -0.00026  -0.00858  -0.00295  -0.00419   2.93101
   A37        1.91829   0.00003  -0.00073   0.00013   0.00030   1.91859
   A38        1.90271   0.00003  -0.00106   0.00081   0.00036   1.90307
   A39        1.00453  -0.00003   0.00069   0.00012   0.00003   1.00456
   A40        1.92681  -0.00002   0.00056  -0.00104  -0.00122   1.92559
   A41        1.25403   0.00003  -0.00005  -0.00223  -0.00182   1.25221
   A42        1.46797   0.00005  -0.00108   0.00251   0.00171   1.46967
   A43        1.86402  -0.00003  -0.00053   0.00055  -0.00006   1.86395
   A44        2.06486  -0.00009  -0.00178   0.00001  -0.00146   2.06340
   A45        1.92947  -0.00005  -0.00059  -0.00033  -0.00106   1.92841
   A46        1.91951   0.00006   0.00019   0.00028   0.00053   1.92004
   A47        0.87181   0.00005   0.00062   0.00107   0.00167   0.87348
   A48        1.92652   0.00018   0.00243   0.00050   0.00315   1.92968
   A49        1.92054  -0.00003  -0.00038  -0.00005  -0.00043   1.92011
   A50        1.06096   0.00013   0.00203  -0.00049   0.00172   1.06268
   A51        2.28926   0.00003   0.00127  -0.00002   0.00116   2.29041
   A52        1.90366  -0.00013  -0.00109  -0.00092  -0.00206   1.90160
   A53        1.97740  -0.00002   0.00012  -0.00027  -0.00014   1.97726
   A54        2.11166  -0.00002  -0.00047   0.00006  -0.00042   2.11124
   A55        2.19409   0.00003   0.00036   0.00018   0.00054   2.19463
   A56        2.05130  -0.00006  -0.00022  -0.00014  -0.00037   2.05094
   A57        2.24470   0.00010   0.00031   0.00033   0.00065   2.24535
   A58        1.98717  -0.00004  -0.00009  -0.00018  -0.00028   1.98690
   A59        2.17153  -0.00002  -0.00032   0.00029  -0.00003   2.17150
   A60        2.06166   0.00004  -0.00019   0.00068   0.00049   2.06215
   A61        2.04899  -0.00002   0.00047  -0.00089  -0.00042   2.04857
   A62        1.09338   0.00000   0.00004   0.00164   0.00141   1.09479
   A63        1.28667  -0.00010  -0.00216  -0.00009  -0.00212   1.28455
    D1       -2.66814  -0.00011  -0.01115   0.00104  -0.00976  -2.67790
    D2        1.53875  -0.00005  -0.01006   0.00119  -0.00921   1.52954
    D3       -0.58127  -0.00008  -0.00965   0.00024  -0.00943  -0.59069
    D4        1.47735  -0.00001   0.00109   0.00016   0.00125   1.47861
    D5       -0.67051   0.00003   0.00149  -0.00012   0.00137  -0.66913
    D6       -2.76360  -0.00001   0.00103  -0.00011   0.00091  -2.76269
    D7       -1.03305   0.00010   0.00406   0.00341   0.00689  -1.02617
    D8        1.10672   0.00002   0.00479   0.00287   0.00700   1.11372
    D9       -3.09692   0.00010   0.00480   0.00273   0.00809  -3.08883
   D10       -0.61265  -0.00007  -0.01147   0.01317   0.00239  -0.61027
   D11       -3.03772  -0.00010  -0.00400  -0.00371  -0.00771  -3.04543
   D12       -2.11143  -0.00005  -0.00340  -0.00225  -0.00580  -2.11723
   D13       -0.94134   0.00007  -0.00172  -0.00296  -0.00454  -0.94588
   D14        1.16186  -0.00008  -0.00333  -0.00413  -0.00744   1.15442
   D15       -1.77115   0.00007   0.00943   0.00679   0.01623  -1.75493
   D16        0.39442   0.00009   0.00956   0.00720   0.01676   0.41118
   D17        2.52330   0.00008   0.00940   0.00720   0.01660   2.53990
   D18        1.29566  -0.00001   0.00473  -0.00105   0.00368   1.29935
   D19       -2.82196   0.00001   0.00486  -0.00064   0.00422  -2.81774
   D20       -0.69307   0.00000   0.00470  -0.00064   0.00406  -0.68901
   D21       -0.04731  -0.00006  -0.00474  -0.00629  -0.01104  -0.05834
   D22        3.10273  -0.00005  -0.00464  -0.00374  -0.00838   3.09435
   D23       -3.12673   0.00001  -0.00082   0.00024  -0.00058  -3.12730
   D24        0.02330   0.00002  -0.00072   0.00280   0.00208   0.02539
   D25       -3.10521   0.00002   0.00440   0.00345   0.00785  -3.09737
   D26        0.04470   0.00007   0.00323   0.00657   0.00980   0.05449
   D27       -0.02511  -0.00004   0.00054  -0.00299  -0.00245  -0.02756
   D28        3.12480   0.00001  -0.00063   0.00013  -0.00050   3.12430
   D29        0.00067  -0.00004  -0.00036   0.00011  -0.00025   0.00041
   D30       -3.13647  -0.00003  -0.00094  -0.00053  -0.00146  -3.13793
   D31        0.01511   0.00005  -0.00011   0.00178   0.00167   0.01678
   D32       -3.13527   0.00000   0.00112  -0.00151  -0.00040  -3.13567
   D33       -3.10951   0.00001  -0.00070   0.00304   0.00233  -3.10718
   D34        0.02212   0.00000  -0.00083   0.00002  -0.00081   0.02131
   D35       -0.03877  -0.00003   0.00013  -0.00092  -0.00080  -0.03957
   D36        3.05320   0.00005  -0.00075   0.00098   0.00024   3.05344
   D37        3.11474  -0.00001   0.00054  -0.00026   0.00028   3.11502
   D38       -0.03085  -0.00001   0.00031   0.00046   0.00077  -0.03008
   D39        0.05960  -0.00004  -0.00389  -0.00115  -0.00503   0.05457
   D40       -3.08599  -0.00003  -0.00411  -0.00043  -0.00454  -3.09053
   D41        0.04653   0.00003   0.00010   0.00070   0.00079   0.04732
   D42       -3.04578  -0.00005   0.00098  -0.00124  -0.00026  -3.04603
   D43        3.09900   0.00005   0.00461   0.00163   0.00625   3.10525
   D44        0.00670  -0.00002   0.00550  -0.00030   0.00520   0.01190
   D45        0.19858  -0.00001  -0.00077  -0.00360  -0.00437   0.19420
   D46       -2.98912   0.00006  -0.00160  -0.00180  -0.00340  -2.99252
   D47        2.59279  -0.00018  -0.00459  -0.00962  -0.01420   2.57858
   D48       -0.59491  -0.00011  -0.00542  -0.00782  -0.01323  -0.60814
   D49        1.25826  -0.00007   0.00082  -0.00419  -0.00256   1.25570
   D50       -0.88562   0.00001  -0.00035  -0.00406  -0.00468  -0.89029
   D51       -2.99967  -0.00001   0.00009  -0.00338  -0.00359  -3.00326
   D52       -1.78406   0.00002  -0.00072  -0.00062  -0.00159  -1.78565
   D53       -2.97080  -0.00010   0.00161  -0.00392  -0.00123  -2.97203
   D54        1.16850  -0.00002   0.00044  -0.00379  -0.00334   1.16516
   D55       -0.94555  -0.00004   0.00088  -0.00311  -0.00226  -0.94781
   D56        0.27006  -0.00001   0.00007  -0.00035  -0.00026   0.26980
   D57       -0.84044  -0.00009   0.00008  -0.00392  -0.00299  -0.84343
   D58       -2.98432  -0.00002  -0.00109  -0.00380  -0.00511  -2.98943
   D59        1.18481  -0.00003  -0.00065  -0.00311  -0.00402   1.18079
   D60        2.40042   0.00000  -0.00146  -0.00036  -0.00202   2.39840
   D61       -2.74930  -0.00002  -0.00077   0.00078   0.00009  -2.74921
   D62        1.55887   0.00007   0.00117   0.00123   0.00199   1.56086
   D63        1.43562  -0.00005  -0.00111   0.00056  -0.00038   1.43524
   D64       -0.66635   0.00002  -0.00107   0.00141   0.00044  -0.66591
   D65        1.51008  -0.00005  -0.00105   0.00065  -0.00064   1.50943
   D66       -0.46495   0.00004   0.00089   0.00110   0.00126  -0.46369
   D67       -0.58819  -0.00008  -0.00139   0.00043  -0.00112  -0.58930
   D68       -2.69016  -0.00001  -0.00135   0.00128  -0.00029  -2.69045
   D69       -0.61929  -0.00002  -0.00068   0.00142   0.00076  -0.61853
   D70       -2.59431   0.00007   0.00126   0.00187   0.00267  -2.59165
   D71       -2.71756  -0.00005  -0.00101   0.00120   0.00029  -2.71726
   D72        1.46366   0.00002  -0.00098   0.00205   0.00112   1.46477
   D73       -0.01570   0.00001   0.00069  -0.00190  -0.00121  -0.01691
   D74        3.12201   0.00001   0.00119  -0.00135  -0.00016   3.12186
   D75        3.13396   0.00002   0.00079   0.00054   0.00133   3.13529
   D76       -0.01151   0.00002   0.00129   0.00109   0.00238  -0.00913
   D77        0.00506  -0.00002  -0.00057   0.00024  -0.00033   0.00473
   D78       -3.13200  -0.00002  -0.00032  -0.00057  -0.00089  -3.13288
   D79       -3.13175  -0.00001  -0.00119  -0.00043  -0.00162  -3.13338
   D80        0.01438  -0.00002  -0.00093  -0.00125  -0.00218   0.01220
   D81       -2.71122   0.00022  -0.00223   0.00261   0.00308  -2.70815
   D82       -0.55272  -0.00001   0.00024   0.00090   0.00051  -0.55221
   D83        1.54680   0.00004  -0.00119   0.00134   0.00037   1.54717
   D84        0.21544  -0.00004  -0.00010  -0.00096  -0.00127   0.21416
   D85       -0.82894   0.00012   0.01569  -0.01105   0.00394  -0.82500
   D86       -0.36310  -0.00002  -0.00054   0.00026  -0.00030  -0.36339
   D87       -2.61938  -0.00006  -0.00070  -0.00225  -0.00271  -2.62208
   D88        1.67870  -0.00001  -0.00002  -0.00069  -0.00116   1.67753
   D89       -0.84687  -0.00005  -0.00018  -0.00349  -0.00361  -0.85048
   D90        0.70006   0.00002   0.00114  -0.00212  -0.00153   0.69853
   D91       -2.57395  -0.00009  -0.00096  -0.00285  -0.00380  -2.57774
   D92        2.13005  -0.00001  -0.00056  -0.00111  -0.00169   2.12836
   D93       -1.73332   0.00002   0.00050  -0.00096  -0.00038  -1.73370
   D94        0.32516   0.00006   0.00099  -0.00017   0.00084   0.32600
   D95        0.21714  -0.00004  -0.00077  -0.00088  -0.00129   0.21585
   D96        2.43722   0.00005   0.00134  -0.00050   0.00096   2.43818
         Item               Value     Threshold  Converged?
 Maximum Force            0.000257     0.000450     YES
 RMS     Force            0.000076     0.000300     YES
 Maximum Displacement     0.048787     0.001800     NO 
 RMS     Displacement     0.009759     0.001200     NO 
 Predicted change in Energy=-4.243820D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.400191    1.356031    0.268790
      2          8           0        2.540647   -0.404429    2.579599
      3          8           0        3.844650   -1.511977   -1.325768
      4          8           0       -4.002094   -0.608503    1.377995
      5          7           0        0.024407    1.394049    0.049755
      6          7           0       -1.764723    1.578067    1.497814
      7          7           0       -0.632739   -0.741897   -1.093769
      8          7           0       -2.759219   -1.607320   -0.248778
      9          7           0       -1.606019   -2.673167   -2.075792
     10          6           0        2.831120   -0.007416    0.197881
     11          6           0        1.291961    1.688108   -0.559114
     12          6           0       -0.801687    0.286925   -0.187093
     13          6           0       -1.915084    0.429313    0.715046
     14          6           0        3.493176   -0.310560    1.545538
     15          6           0        3.844111   -0.147156   -0.943410
     16          6           0       -0.605679    2.122884    1.094667
     17          6           0       -2.970941   -0.561627    0.693310
     18          6           0       -1.642275   -1.648574   -1.105504
     19          1           0        1.961396   -0.699225    0.030631
     20          1           0        1.356010    1.158660   -1.551615
     21          1           0        1.381141    2.809565   -0.674996
     22          1           0        4.255610    0.477709    1.782981
     23          1           0        3.979829   -1.321609    1.495472
     24          1           0        4.865957    0.165689   -0.603577
     25          1           0        3.535902    0.495127   -1.811752
     26          1           0       -0.156728    3.039555    1.492741
     27          1           0       -3.480289   -2.290606   -0.333727
     28          1           0        2.072086    0.439627    2.612611
     29          1           0        4.544210   -1.613360   -1.981801
     30          1           0       -0.743708   -2.750667   -2.571568
     31          1           0       -1.999120   -3.544914   -1.799565
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.908400   0.000000
     3  O    3.585324   4.263682   0.000000
     4  O    6.788150   6.655295   8.348533   0.000000
     5  N    2.386163   3.995760   4.993127   4.689045   0.000000
     6  N    4.348139   4.861765   6.999004   3.130698   2.309052
     7  N    3.931480   4.865994   4.549051   4.180905   2.510330
     8  N    5.972340   6.126602   6.691793   2.277886   4.104378
     9  N    6.146642   6.634355   5.623228   4.683232   4.870163
    10  C    1.431682   2.431991   2.369062   6.960372   3.140650
    11  C    1.422629   3.973594   4.164676   6.087186   1.436623
    12  C    3.406294   4.393603   5.110879   3.673404   1.401518
    13  C    4.436164   4.901553   6.411558   2.423257   2.266043
    14  C    2.366903   1.409045   3.132305   7.503060   4.144324
    15  C    2.411204   3.765210   1.417369   8.195407   4.236961
    16  C    3.210201   4.300198   6.235075   4.367652   1.421284
    17  C    5.718977   5.827555   7.171620   1.238655   3.634686
    18  C    5.220906   5.711805   5.493043   3.580260   3.656502
    19  H    2.115026   2.630528   2.459071   6.114477   2.852033
    20  H    2.107876   4.573133   3.657409   6.357260   2.095940
    21  H    2.010462   4.718750   5.016783   6.699043   2.090377
    22  H    2.550844   2.086593   3.713767   8.338678   4.663350
    23  H    3.342119   2.021830   2.830885   8.014574   5.011014
    24  H    2.873663   3.983054   2.092652   9.119667   5.037491
    25  H    2.521834   4.591699   2.088055   8.259168   4.074784
    26  H    3.296990   4.507562   6.683672   5.301729   2.196066
    27  H    6.945576   6.949590   7.432707   2.455962   5.099670
    28  H    2.537902   0.965955   4.739365   6.286376   3.416452
    29  H    4.298750   5.126612   0.964386   9.237817   5.796581
    30  H    5.900567   6.544184   4.913186   5.550225   4.963870
    31  H    6.902991   7.046219   6.205398   4.767736   5.648717
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657857   0.000000
     8  N    3.766470   2.446402   0.000000
     9  N    5.555973   2.375173   2.409125   0.000000
    10  C    5.032430   3.769104   5.831903   5.653673   0.000000
    11  C    3.685971   3.145672   5.231464   5.451543   2.411815
    12  C    2.330965   1.381695   2.724684   3.602260   3.664986
    13  C    1.398202   2.507579   2.406117   4.184457   4.794230
    14  C    5.587011   4.916826   6.632768   6.685636   1.531795
    15  C    6.355706   4.518685   6.798424   6.112850   1.532392
    16  C    1.342660   3.605129   4.511874   5.835632   4.141737
    17  C    2.584662   2.948447   1.423317   3.740260   5.849488
    18  C    4.147706   1.356968   1.408277   1.411582   4.939987
    19  H    4.606804   2.827655   4.815280   4.589108   1.123829
    20  H    4.383366   2.788703   5.126709   4.871476   2.568349
    21  H    4.016734   4.104140   6.069029   6.398883   3.286295
    22  H    6.126705   5.801646   7.594948   7.692649   2.185649
    23  H    6.434905   5.321280   6.966980   6.766263   2.174943
    24  H    7.097645   5.594610   7.836629   7.218932   2.193823
    25  H    6.342129   4.407187   6.818484   6.045424   2.188125
    26  H    2.172929   4.606083   5.603508   6.889852   4.459588
    27  H    4.611327   3.329370   0.997014   2.587282   6.732714
    28  H    4.154507   4.738073   5.976542   6.723025   2.570390
    29  H    7.880073   5.324364   7.506230   6.241581   3.203864
    30  H    6.028289   2.496269   3.280988   0.997687   5.289108
    31  H    6.096932   3.197194   2.595566   0.995376   6.311489
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546581   0.000000
    13  C    3.673307   1.440063   0.000000
    14  C    3.642744   4.669566   5.521450   0.000000
    15  C    3.166915   4.726932   6.020891   2.518873   0.000000
    16  C    2.554420   2.247682   2.174129   4.788063   5.395134
    17  C    4.980182   2.490144   1.448196   6.524886   7.021081
    18  C    4.476799   2.301353   2.776048   5.932214   5.690428
    19  H    2.548587   2.941857   4.095011   2.189145   2.190468
    20  H    1.126710   2.697684   4.045956   4.039610   2.875016
    21  H    1.130950   3.371424   4.296849   4.373402   3.857521
    22  H    3.966572   5.430823   6.262611   1.122076   2.827189
    23  H    4.528173   5.318016   6.198773   1.123190   2.710333
    24  H    3.884994   5.684219   6.913087   2.594231   1.121395
    25  H    2.833297   4.636544   6.008518   3.452876   1.123182
    26  H    2.852231   3.288584   3.241911   4.954580   5.665393
    27  H    6.217341   3.720226   3.308739   7.488754   7.655908
    28  H    3.496733   4.015001   4.415698   1.928969   4.016177
    29  H    4.847767   5.950687   7.291637   3.904367   1.928250
    30  H    5.281727   3.862130   4.720829   6.391859   5.520620
    31  H    6.305113   4.326304   4.703702   7.198338   6.813304
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600299   0.000000
    18  C    4.487669   2.486471   0.000000
    19  H    3.960599   4.978557   3.895961   0.000000
    20  H    3.432311   5.169293   4.131500   2.514305   0.000000
    21  H    2.747852   5.672550   5.403830   3.625770   1.869380
    22  H    5.178079   7.381778   6.902860   3.117583   4.471119
    23  H    5.749092   7.038056   6.203227   2.570446   4.724499
    24  H    6.054208   7.976708   6.774995   3.096251   3.768885
    25  H    5.315031   7.052026   5.648695   2.701836   2.293442
    26  H    1.095584   4.639763   5.562039   4.539018   3.885132
    27  H    5.457343   2.074514   2.094311   5.681301   6.063866
    28  H    3.508267   5.488019   5.655214   2.824157   4.286089
    29  H    7.067215   8.046108   6.248338   3.399478   4.246619
    30  H    6.100150   4.517952   2.042395   4.277551   4.553235
    31  H    6.514767   4.007351   2.050650   5.208959   5.782905
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.443172   0.000000
    23  H    5.341414   1.842895   0.000000
    24  H    4.374828   2.483051   2.720898   0.000000
    25  H    3.360332   3.666114   3.799385   1.826817   0.000000
    26  H    2.667774   5.110383   6.010895   6.154755   5.570395
    27  H    7.054198   8.484584   7.741981   8.704368   7.692321
    28  H    4.111249   2.336132   2.826559   4.269031   4.660561
    29  H    5.592406   4.316184   3.534836   2.273332   2.343357
    30  H    6.247251   7.374123   6.394905   6.621666   5.424717
    31  H    7.284931   8.254561   7.179706   7.894824   6.852631
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541610   0.000000
    28  H    3.602964   6.853025   0.000000
    29  H    7.471337   8.219938   5.606672   0.000000
    30  H    7.098578   3.564893   6.706891   5.440897   0.000000
    31  H    7.588736   2.432248   7.205455   6.824901   1.674180
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.294761   -1.047695   -0.675417
      2          8           0       -2.228011   -1.218570    2.227191
      3          8           0       -3.428655    2.267344    0.085733
      4          8           0        4.290261   -0.792774    0.952917
      5          7           0        0.061324   -1.119403   -1.046219
      6          7           0        1.829014   -2.343390   -0.204288
      7          7           0        0.939715    1.185039   -0.577462
      8          7           0        3.153109    1.119055    0.462452
      9          7           0        2.111111    3.205079   -0.143046
     10          6           0       -2.575181    0.059705    0.187568
     11          6           0       -1.234570   -0.844279   -1.601964
     12          6           0        1.001476   -0.195257   -0.570486
     13          6           0        2.098503   -0.978610   -0.063860
     14          6           0       -3.191686   -0.539723    1.455244
     15          6           0       -3.574218    0.989309   -0.509559
     16          6           0        0.615007   -2.399999   -0.775005
     17          6           0        3.255779   -0.300418    0.482070
     18          6           0        2.041838    1.796836   -0.075075
     19          1           0       -1.636416    0.622059    0.443438
     20          1           0       -1.246956    0.207543   -2.005690
     21          1           0       -1.446014   -1.606682   -2.410098
     22          1           0       -4.033851   -1.228982    1.181867
     23          1           0       -3.565719    0.292901    2.109763
     24          1           0       -4.621850    0.611764   -0.377444
     25          1           0       -3.343298    1.048024   -1.607178
     26          1           0        0.071508   -3.315410   -1.033728
     27          1           0        3.943704    1.632906    0.786419
     28          1           0       -1.853897   -1.912814    1.669397
     29          1           0       -4.117202    2.826746   -0.292437
     30          1           0        1.259207    3.654620   -0.402955
     31          1           0        2.598512    3.650857    0.601598
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6053582      0.2714710      0.2245161
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.3864452827 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144003316911     A.U. after   12 cycles
             Convg  =    0.6495D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000003791   -0.000034976    0.000181804
      2        8          -0.000076657   -0.000093941    0.000487021
      3        8           0.000060705   -0.000090423    0.000100281
      4        8           0.000011351   -0.000013739    0.000024283
      5        7          -0.000065771    0.000119179   -0.000127887
      6        7          -0.000039362    0.000002297   -0.000024878
      7        7           0.000041572    0.000021272    0.000014356
      8        7          -0.000054138   -0.000006035    0.000084611
      9        7          -0.000076158   -0.000069626   -0.000182735
     10        6           0.000102269    0.000043072   -0.000413074
     11        6          -0.000007058   -0.000040413    0.000016408
     12        6           0.000019087    0.000011920   -0.000022919
     13        6           0.000042850   -0.000008853    0.000137920
     14        6          -0.000018835   -0.000300991   -0.000086305
     15        6          -0.000285817   -0.000123314   -0.000321724
     16        6           0.000031807   -0.000094155   -0.000026144
     17        6          -0.000025998    0.000102054   -0.000015064
     18        6           0.000058714    0.000099907    0.000078083
     19        1          -0.000043457   -0.000007995    0.000086335
     20        1          -0.000017319   -0.000012167   -0.000022943
     21        1          -0.000006232    0.000009035    0.000019648
     22        1           0.000072090    0.000145258    0.000186576
     23        1          -0.000191825    0.000084671    0.000051831
     24        1           0.000437861    0.000268676    0.000004464
     25        1           0.000033401   -0.000015290   -0.000116783
     26        1          -0.000032305    0.000011088   -0.000000685
     27        1          -0.000052061    0.000016214   -0.000016020
     28        1           0.000035059    0.000048950   -0.000026442
     29        1          -0.000059329    0.000040480   -0.000053081
     30        1           0.000038529   -0.000016295   -0.000050991
     31        1           0.000063237   -0.000095860    0.000034056
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000487021 RMS     0.000121931

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000369125 RMS     0.000063492
 Search for a local minimum.
 Step number  38 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38
 DE= -1.44D-05 DEPred=-4.24D-06 R= 3.39D+00
 SS=  1.41D+00  RLast= 5.27D-02 DXNew= 3.5676D+00 1.5823D-01
 Trust test= 3.39D+00 RLast= 5.27D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00030   0.00268   0.00335   0.00512   0.00700
     Eigenvalues ---    0.00763   0.00853   0.01262   0.01460   0.01624
     Eigenvalues ---    0.01760   0.01885   0.01927   0.02020   0.02242
     Eigenvalues ---    0.02283   0.02404   0.02478   0.03233   0.03415
     Eigenvalues ---    0.03722   0.03757   0.03944   0.04226   0.04778
     Eigenvalues ---    0.05150   0.05519   0.06230   0.06490   0.07435
     Eigenvalues ---    0.07809   0.07961   0.08253   0.09997   0.11147
     Eigenvalues ---    0.11873   0.12500   0.14434   0.14679   0.15317
     Eigenvalues ---    0.16004   0.16015   0.16331   0.16922   0.17491
     Eigenvalues ---    0.21126   0.22992   0.24193   0.24501   0.24673
     Eigenvalues ---    0.25026   0.25109   0.25514   0.26071   0.26635
     Eigenvalues ---    0.28136   0.29574   0.31109   0.32314   0.34094
     Eigenvalues ---    0.34280   0.34811   0.35022   0.35863   0.36225
     Eigenvalues ---    0.38349   0.40565   0.42869   0.43408   0.43895
     Eigenvalues ---    0.44480   0.45044   0.45295   0.45672   0.46728
     Eigenvalues ---    0.49157   0.50704   0.52063   0.52999   0.53042
     Eigenvalues ---    0.53341   0.55902   0.57717   0.60632   0.67344
     Eigenvalues ---    0.87278   0.982101000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-1.96738026D-06.
 DIIS coeffs:      0.80173      1.02707     -0.63798     -0.51541      0.32459
 Iteration  1 RMS(Cart)=  0.00696068 RMS(Int)=  0.00044735
 Iteration  2 RMS(Cart)=  0.00010388 RMS(Int)=  0.00040918
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00040918
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70549   0.00003  -0.00016  -0.00017  -0.00033   2.70516
    R2        2.68838   0.00011   0.00012   0.00024   0.00036   2.68874
    R3        2.66271   0.00037  -0.00014   0.00055   0.00041   2.66312
    R4        1.82539   0.00002  -0.00004  -0.00007  -0.00011   1.82528
    R5        2.67844   0.00004  -0.00007  -0.00016  -0.00023   2.67821
    R6        1.82243  -0.00001  -0.00005   0.00004   0.00000   1.82242
    R7        2.34072   0.00000   0.00000  -0.00003  -0.00003   2.34069
    R8        2.71482  -0.00002  -0.00016   0.00011  -0.00005   2.71478
    R9        2.64848  -0.00002  -0.00020   0.00020   0.00001   2.64849
   R10        2.68584  -0.00003   0.00023  -0.00012   0.00010   2.68594
   R11        2.64222  -0.00007  -0.00001  -0.00005  -0.00007   2.64215
   R12        2.53726  -0.00002  -0.00028   0.00018  -0.00010   2.53716
   R13        2.61102   0.00001   0.00001  -0.00011  -0.00010   2.61092
   R14        2.56430   0.00005   0.00005  -0.00014  -0.00009   2.56421
   R15        2.68968   0.00005   0.00028  -0.00007   0.00021   2.68989
   R16        2.66126   0.00016   0.00018  -0.00036  -0.00018   2.66108
   R17        1.88408   0.00003  -0.00001   0.00007   0.00006   1.88414
   R18        2.66750   0.00027   0.00078   0.00011   0.00090   2.66840
   R19        1.88536   0.00006   0.00008   0.00016   0.00024   1.88559
   R20        1.88099   0.00007   0.00010   0.00019   0.00029   1.88127
   R21        2.89467   0.00022  -0.00018   0.00075   0.00072   2.89540
   R22        2.89580   0.00003  -0.00004   0.00035  -0.00025   2.89555
   R23        2.12373   0.00003   0.00026  -0.00013   0.00013   2.12386
   R24        2.12917   0.00002  -0.00006  -0.00011  -0.00017   2.12900
   R25        2.13719   0.00001   0.00015  -0.00022  -0.00007   2.13712
   R26        2.72133   0.00005   0.00005   0.00007   0.00012   2.72145
   R27        2.73669  -0.00003  -0.00032   0.00018  -0.00014   2.73655
   R28        2.12042   0.00009   0.00069  -0.00023   0.00001   2.12043
   R29        2.12252  -0.00016   0.00028  -0.00045  -0.00018   2.12235
   R30        4.90239   0.00025  -0.00002   0.00536   0.00550   4.90789
   R31        5.34261   0.00024  -0.01148   0.00040  -0.01057   5.33204
   R32        2.11913   0.00027   0.00096   0.00033   0.00061   2.11974
   R33        2.12251   0.00007   0.00000   0.00027   0.00027   2.12278
   R34        2.07035   0.00000  -0.00005   0.00002  -0.00003   2.07033
    A1        2.01302   0.00007   0.00039   0.00009   0.00048   2.01350
    A2        1.87003  -0.00010   0.00083  -0.00128  -0.00045   1.86957
    A3        1.85982  -0.00004  -0.00015  -0.00020  -0.00035   1.85947
    A4        2.22702   0.00003   0.00015  -0.00016  -0.00002   2.22700
    A5        2.21152  -0.00001  -0.00012  -0.00021  -0.00034   2.21118
    A6        1.84214  -0.00002  -0.00009   0.00003  -0.00007   1.84207
    A7        1.83187  -0.00003  -0.00004   0.00005   0.00000   1.83187
    A8        1.99569   0.00001   0.00013   0.00001   0.00014   1.99583
    A9        2.14381   0.00000   0.00005   0.00005   0.00010   2.14391
   A10        2.04016  -0.00002  -0.00013  -0.00002  -0.00016   2.04000
   A11        2.09636   0.00002   0.00037  -0.00020   0.00016   2.09652
   A12        2.00442   0.00002  -0.00036  -0.00060  -0.00098   2.00343
   A13        2.02061   0.00001  -0.00043  -0.00088  -0.00132   2.01929
   A14        1.99458  -0.00004  -0.00039  -0.00090  -0.00131   1.99327
   A15        1.84937  -0.00005  -0.00026  -0.00019  -0.00038   1.84899
   A16        1.89938   0.00005   0.00056   0.00007   0.00045   1.89983
   A17        1.93979   0.00000  -0.00037   0.00003  -0.00027   1.93952
   A18        1.92996   0.00003  -0.00052   0.00079   0.00060   1.93055
   A19        1.92153  -0.00004   0.00098  -0.00145  -0.00072   1.92081
   A20        1.92262   0.00001  -0.00040   0.00074   0.00032   1.92293
   A21        1.97458   0.00007   0.00003   0.00023   0.00026   1.97484
   A22        1.93763   0.00000   0.00018   0.00022   0.00040   1.93803
   A23        1.80253  -0.00002   0.00011  -0.00023  -0.00013   1.80241
   A24        1.90425  -0.00002  -0.00028   0.00001  -0.00027   1.90398
   A25        1.89227  -0.00004  -0.00008  -0.00026  -0.00034   1.89193
   A26        1.95112   0.00002   0.00006   0.00002   0.00008   1.95120
   A27        2.24852   0.00000   0.00003   0.00005   0.00007   2.24860
   A28        1.84600  -0.00002   0.00004  -0.00006  -0.00002   1.84599
   A29        2.18860   0.00002  -0.00006   0.00000  -0.00006   2.18854
   A30        1.92709   0.00002   0.00002  -0.00001   0.00001   1.92710
   A31        2.27705  -0.00003  -0.00016   0.00013  -0.00002   2.27703
   A32        2.07903   0.00001   0.00014  -0.00013   0.00002   2.07905
   A33        1.94621   0.00014   0.00299  -0.00081   0.00004   1.94625
   A34        1.92927   0.00000  -0.00172  -0.00019  -0.00098   1.92829
   A35        1.83967  -0.00013  -0.00031   0.00012   0.00062   1.84028
   A36        2.93101   0.00014  -0.00734  -0.00365  -0.00647   2.92454
   A37        1.91859  -0.00004  -0.00114   0.00051  -0.00023   1.91836
   A38        1.90307  -0.00003  -0.00025   0.00000   0.00015   1.90322
   A39        1.00456   0.00000   0.00081  -0.00122  -0.00079   1.00378
   A40        1.92559   0.00006   0.00047   0.00036   0.00046   1.92605
   A41        1.25221  -0.00005  -0.00658  -0.00174  -0.00827   1.24394
   A42        1.46967   0.00002   0.00609   0.00445   0.01082   1.48049
   A43        1.86395  -0.00001  -0.00024   0.00040   0.00014   1.86410
   A44        2.06340  -0.00002  -0.00005  -0.00276  -0.00263   2.06077
   A45        1.92841   0.00000  -0.00008   0.00029   0.00023   1.92864
   A46        1.92004  -0.00001  -0.00012   0.00024   0.00015   1.92019
   A47        0.87348   0.00000   0.00287   0.00031   0.00320   0.87668
   A48        1.92968  -0.00002   0.00117   0.00022   0.00142   1.93110
   A49        1.92011   0.00004  -0.00033   0.00009  -0.00025   1.91985
   A50        1.06268  -0.00002  -0.00164   0.00039  -0.00126   1.06142
   A51        2.29041   0.00004   0.00037   0.00264   0.00296   2.29337
   A52        1.90160   0.00001  -0.00040  -0.00120  -0.00164   1.89996
   A53        1.97726   0.00004   0.00011  -0.00006   0.00005   1.97730
   A54        2.11124   0.00000  -0.00043   0.00032  -0.00011   2.11113
   A55        2.19463  -0.00005   0.00034  -0.00028   0.00006   2.19469
   A56        2.05094   0.00000  -0.00011  -0.00002  -0.00013   2.05081
   A57        2.24535  -0.00001   0.00016   0.00004   0.00021   2.24555
   A58        1.98690   0.00001  -0.00005  -0.00003  -0.00008   1.98682
   A59        2.17150  -0.00005  -0.00019   0.00008  -0.00011   2.17140
   A60        2.06215  -0.00002  -0.00025   0.00038   0.00012   2.06227
   A61        2.04857   0.00007   0.00037  -0.00043  -0.00006   2.04851
   A62        1.09479   0.00002   0.00443   0.00086   0.00524   1.10002
   A63        1.28455  -0.00001  -0.00056  -0.00129  -0.00176   1.28278
    D1       -2.67790   0.00001  -0.00627  -0.00044  -0.00653  -2.68443
    D2        1.52954  -0.00003  -0.00581  -0.00130  -0.00726   1.52228
    D3       -0.59069  -0.00007  -0.00545  -0.00229  -0.00778  -0.59847
    D4        1.47861   0.00004   0.00091   0.00095   0.00186   1.48047
    D5       -0.66913   0.00002   0.00111   0.00061   0.00172  -0.66741
    D6       -2.76269   0.00001   0.00090   0.00061   0.00151  -2.76118
    D7       -1.02617  -0.00006   0.00567  -0.00690  -0.00120  -1.02737
    D8        1.11372  -0.00001   0.00509  -0.00694  -0.00216   1.11156
    D9       -3.08883  -0.00002   0.00456  -0.00655  -0.00177  -3.09060
   D10       -0.61027   0.00005   0.04184   0.00657   0.04847  -0.56180
   D11       -3.04543  -0.00002   0.00010  -0.00420  -0.00410  -3.04952
   D12       -2.11723  -0.00002   0.00331  -0.00360  -0.00034  -2.11757
   D13       -0.94588  -0.00005   0.00133  -0.00352  -0.00216  -0.94804
   D14        1.15442  -0.00005   0.00070  -0.00468  -0.00396   1.15046
   D15       -1.75493   0.00000   0.00433   0.00243   0.00676  -1.74816
   D16        0.41118   0.00003   0.00438   0.00288   0.00726   0.41844
   D17        2.53990   0.00002   0.00423   0.00275   0.00698   2.54689
   D18        1.29935  -0.00003   0.00299  -0.00335  -0.00036   1.29898
   D19       -2.81774   0.00001   0.00304  -0.00290   0.00014  -2.81760
   D20       -0.68901  -0.00001   0.00289  -0.00303  -0.00014  -0.68915
   D21       -0.05834  -0.00003  -0.00193  -0.00421  -0.00614  -0.06449
   D22        3.09435  -0.00004  -0.00194  -0.00332  -0.00526   3.08909
   D23       -3.12730   0.00000  -0.00081   0.00061  -0.00020  -3.12751
   D24        0.02539  -0.00002  -0.00082   0.00150   0.00068   0.02607
   D25       -3.09737   0.00003   0.00199   0.00266   0.00464  -3.09272
   D26        0.05449   0.00003   0.00067   0.00502   0.00569   0.06018
   D27       -0.02756   0.00000   0.00090  -0.00210  -0.00121  -0.02877
   D28        3.12430   0.00001  -0.00043   0.00026  -0.00016   3.12414
   D29        0.00041  -0.00002   0.00000  -0.00070  -0.00070  -0.00028
   D30       -3.13793   0.00001  -0.00046   0.00018  -0.00028  -3.13821
   D31        0.01678   0.00001  -0.00055   0.00173   0.00118   0.01795
   D32       -3.13567   0.00000   0.00084  -0.00076   0.00007  -3.13559
   D33       -3.10718  -0.00001  -0.00083   0.00160   0.00077  -3.10641
   D34        0.02131   0.00001  -0.00082   0.00055  -0.00027   0.02104
   D35       -0.03957   0.00000   0.00047  -0.00046   0.00000  -0.03957
   D36        3.05344   0.00000  -0.00115   0.00015  -0.00100   3.05244
   D37        3.11502   0.00000   0.00033   0.00004   0.00037   3.11539
   D38       -0.03008  -0.00001   0.00029  -0.00018   0.00011  -0.02996
   D39        0.05457   0.00002  -0.00337   0.00247  -0.00090   0.05367
   D40       -3.09053   0.00001  -0.00341   0.00226  -0.00115  -3.09168
   D41        0.04732   0.00000  -0.00025   0.00031   0.00007   0.04739
   D42       -3.04603   0.00001   0.00138  -0.00032   0.00106  -3.04498
   D43        3.10525  -0.00002   0.00354  -0.00219   0.00136   3.10661
   D44        0.01190  -0.00002   0.00517  -0.00282   0.00235   0.01425
   D45        0.19420  -0.00002   0.00031  -0.00246  -0.00215   0.19205
   D46       -2.99252  -0.00003  -0.00120  -0.00187  -0.00308  -2.99560
   D47        2.57858  -0.00007  -0.00133  -0.00568  -0.00700   2.57159
   D48       -0.60814  -0.00007  -0.00285  -0.00509  -0.00793  -0.61607
   D49        1.25570   0.00002  -0.01091  -0.00378  -0.01479   1.24091
   D50       -0.89029  -0.00005  -0.00999  -0.00334  -0.01341  -0.90370
   D51       -3.00326  -0.00007  -0.00970  -0.00410  -0.01393  -3.01719
   D52       -1.78565  -0.00002  -0.00133   0.00108  -0.00016  -1.78582
   D53       -2.97203   0.00007  -0.01068  -0.00340  -0.01417  -2.98620
   D54        1.16516   0.00000  -0.00976  -0.00296  -0.01279   1.15237
   D55       -0.94781  -0.00002  -0.00947  -0.00372  -0.01330  -0.96111
   D56        0.26980   0.00003  -0.00109   0.00146   0.00046   0.27026
   D57       -0.84343   0.00007  -0.01086  -0.00292  -0.01386  -0.85729
   D58       -2.98943   0.00000  -0.00994  -0.00248  -0.01248  -3.00190
   D59        1.18079  -0.00002  -0.00965  -0.00324  -0.01299   1.16779
   D60        2.39840   0.00003  -0.00127   0.00194   0.00077   2.39917
   D61       -2.74921  -0.00004   0.00230  -0.00273  -0.00039  -2.74960
   D62        1.56086  -0.00002   0.00229   0.00120   0.00323   1.56409
   D63        1.43524  -0.00002   0.00188  -0.00345  -0.00156   1.43368
   D64       -0.66591  -0.00004   0.00183  -0.00215  -0.00027  -0.66618
   D65        1.50943  -0.00002   0.00259  -0.00298  -0.00053   1.50890
   D66       -0.46369   0.00000   0.00257   0.00095   0.00309  -0.46060
   D67       -0.58930  -0.00001   0.00217  -0.00370  -0.00170  -0.59100
   D68       -2.69045  -0.00002   0.00212  -0.00240  -0.00041  -2.69086
   D69       -0.61853   0.00000   0.00195  -0.00217  -0.00023  -0.61876
   D70       -2.59165   0.00002   0.00193   0.00176   0.00338  -2.58826
   D71       -2.71726   0.00002   0.00153  -0.00289  -0.00140  -2.71867
   D72        1.46477   0.00000   0.00148  -0.00160  -0.00011   1.46466
   D73       -0.01691   0.00002   0.00054  -0.00055  -0.00001  -0.01692
   D74        3.12186   0.00000   0.00094  -0.00131  -0.00037   3.12148
   D75        3.13529   0.00001   0.00053   0.00030   0.00083   3.13612
   D76       -0.00913  -0.00001   0.00093  -0.00046   0.00047  -0.00866
   D77        0.00473  -0.00003  -0.00014  -0.00094  -0.00108   0.00365
   D78       -3.13288  -0.00001  -0.00010  -0.00070  -0.00080  -3.13368
   D79       -3.13338   0.00000  -0.00064   0.00000  -0.00064  -3.13402
   D80        0.01220   0.00001  -0.00059   0.00024  -0.00036   0.01184
   D81       -2.70815  -0.00012   0.00133   0.00201   0.00482  -2.70332
   D82       -0.55221   0.00003   0.00319   0.00121   0.00405  -0.54817
   D83        1.54717   0.00000   0.00245   0.00177   0.00438   1.55156
   D84        0.21416   0.00002  -0.00153  -0.00239  -0.00407   0.21010
   D85       -0.82500  -0.00009  -0.03910  -0.01774  -0.05701  -0.88201
   D86       -0.36339   0.00001   0.00149  -0.00203  -0.00061  -0.36400
   D87       -2.62208   0.00002  -0.00430  -0.00586  -0.01014  -2.63223
   D88        1.67753  -0.00004  -0.00301  -0.00490  -0.00831   1.66922
   D89       -0.85048   0.00002  -0.00657  -0.00500  -0.01157  -0.86205
   D90        0.69853   0.00002  -0.00512  -0.00191  -0.00738   0.69115
   D91       -2.57774   0.00002  -0.00557  -0.00686  -0.01254  -2.59028
   D92        2.12836   0.00005  -0.00344  -0.00401  -0.00744   2.12092
   D93       -1.73370   0.00003  -0.00139   0.00080  -0.00054  -1.73424
   D94        0.32600   0.00001  -0.00101   0.00162   0.00066   0.32667
   D95        0.21585   0.00001  -0.00162  -0.00246  -0.00391   0.21194
   D96        2.43818   0.00004  -0.00094   0.00109   0.00019   2.43837
         Item               Value     Threshold  Converged?
 Maximum Force            0.000369     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.038738     0.001800     NO 
 RMS     Displacement     0.006989     0.001200     NO 
 Predicted change in Energy=-6.002387D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.398028    1.353174    0.274749
      2          8           0        2.545926   -0.390632    2.586768
      3          8           0        3.836721   -1.513841   -1.326937
      4          8           0       -4.001159   -0.611825    1.375811
      5          7           0        0.022700    1.396602    0.048182
      6          7           0       -1.767477    1.578633    1.495254
      7          7           0       -0.630907   -0.740718   -1.094800
      8          7           0       -2.756403   -1.608815   -0.250641
      9          7           0       -1.601923   -2.672989   -2.078194
     10          6           0        2.828408   -0.010104    0.200858
     11          6           0        1.292830    1.689315   -0.555890
     12          6           0       -0.801441    0.287946   -0.188323
     13          6           0       -1.915562    0.429133    0.713211
     14          6           0        3.494008   -0.314763    1.546862
     15          6           0        3.837543   -0.149387   -0.943723
     16          6           0       -0.608731    2.124577    1.092955
     17          6           0       -2.969965   -0.563241    0.691336
     18          6           0       -1.639180   -1.648721   -1.106912
     19          1           0        1.957696   -0.701416    0.036243
     20          1           0        1.358517    1.162253   -1.549450
     21          1           0        1.384488    2.810854   -0.668648
     22          1           0        4.266918    0.465631    1.776350
     23          1           0        3.967912   -1.331876    1.499500
     24          1           0        4.861186    0.164009   -0.608769
     25          1           0        3.526410    0.493695   -1.810614
     26          1           0       -0.161279    3.042053    1.490819
     27          1           0       -3.476109   -2.293669   -0.334901
     28          1           0        2.089652    0.460126    2.618151
     29          1           0        4.531718   -1.613755   -1.988023
     30          1           0       -0.739869   -2.747083   -2.575190
     31          1           0       -1.988553   -3.546866   -1.799034
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.899683   0.000000
     3  O    3.585389   4.271397   0.000000
     4  O    6.784037   6.661806   8.339715   0.000000
     5  N    2.386504   4.000661   4.990830   4.689117   0.000000
     6  N    4.346481   4.865680   6.995369   3.130768   2.309088
     7  N    3.928676   4.875322   4.539968   4.180804   2.510327
     8  N    5.968046   6.135923   6.681071   2.277883   4.104295
     9  N    6.143773   6.646478   5.611315   4.683469   4.870569
    10  C    1.431508   2.432523   2.368982   6.955973   3.142312
    11  C    1.422819   3.971489   4.162464   6.087120   1.436598
    12  C    3.403784   4.400734   5.104451   3.673459   1.401520
    13  C    4.433189   4.907861   6.405163   2.423292   2.266081
    14  C    2.366740   1.409262   3.132725   7.503001   4.150275
    15  C    2.411341   3.767073   1.417247   8.187755   4.234026
    16  C    3.210160   4.302280   6.233459   4.367662   1.421339
    17  C    5.715028   5.835024   7.162963   1.238639   3.634650
    18  C    5.217222   5.721990   5.481979   3.580225   3.656512
    19  H    2.114738   2.635863   2.459477   6.108226   2.854125
    20  H    2.108255   4.574898   3.654105   6.358508   2.095651
    21  H    2.010496   4.711283   5.014955   6.700727   2.090076
    22  H    2.556421   2.086091   3.705910   8.347601   4.676180
    23  H    3.342760   2.022409   2.835325   8.002491   5.011548
    24  H    2.874346   3.984911   2.092958   9.114913   5.036051
    25  H    2.522041   4.591334   2.088165   8.248623   4.067720
    26  H    3.298665   4.507038   6.684304   5.301767   2.196034
    27  H    6.940938   6.958635   7.420899   2.455771   5.099658
    28  H    2.526690   0.965899   4.744736   6.307969   3.428413
    29  H    4.298306   5.134989   0.964385   9.226550   5.791340
    30  H    5.897513   6.557066   4.901449   5.550292   4.963236
    31  H    6.895873   7.053975   6.187882   4.769139   5.647585
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657808   0.000000
     8  N    3.766424   2.446207   0.000000
     9  N    5.556369   2.375628   2.409407   0.000000
    10  C    5.032068   3.765552   5.826649   5.649147   0.000000
    11  C    3.685773   3.145830   5.231360   5.452220   2.412196
    12  C    2.330994   1.381641   2.724603   3.602711   3.662799
    13  C    1.398167   2.507547   2.406087   4.184911   4.791731
    14  C    5.592033   4.916781   6.631231   6.683620   1.532178
    15  C    6.352237   4.509939   6.788992   6.102736   1.532259
    16  C    1.342606   3.605090   4.511758   5.836031   4.143263
    17  C    2.584548   2.948384   1.423430   3.740705   5.845311
    18  C    4.147715   1.356919   1.408183   1.412056   4.935045
    19  H    4.604807   2.825185   4.809200   4.585721   1.123899
    20  H    4.383541   2.790307   5.128185   4.873690   2.568770
    21  H    4.016930   4.105738   6.070846   6.401406   3.286145
    22  H    6.142614   5.804091   7.598622   7.691017   2.185821
    23  H    6.431622   5.313097   6.953855   6.754372   2.175321
    24  H    7.096989   5.587293   7.829357   7.209684   2.194994
    25  H    6.334911   4.395390   6.806453   6.033182   2.187930
    26  H    2.172899   4.606011   5.603385   6.890212   4.462947
    27  H    4.611248   3.329305   0.997046   2.587572   6.726711
    28  H    4.170059   4.757045   5.999561   6.745354   2.571028
    29  H    7.874288   5.311567   7.492344   6.225083   3.203772
    30  H    6.027961   2.495782   3.281096   0.997813   5.284893
    31  H    6.096881   3.195875   2.596759   0.995527   6.301695
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546548   0.000000
    13  C    3.673208   1.440127   0.000000
    14  C    3.644596   4.671724   5.523749   0.000000
    15  C    3.163353   4.720388   6.014843   2.519599   0.000000
    16  C    2.554227   2.247671   2.174062   4.794672   5.393359
    17  C    4.980061   2.490145   1.448120   6.525075   7.013335
    18  C    4.476917   2.301368   2.776097   5.930563   5.680592
    19  H    2.551130   2.939745   4.091278   2.189001   2.190638
    20  H    1.126620   2.698610   4.046813   4.040922   2.869299
    21  H    1.130913   3.372545   4.297960   4.373561   3.854370
    22  H    3.972650   5.438729   6.273329   1.122082   2.821596
    23  H    4.528608   5.312183   6.191500   1.123098   2.717465
    24  H    3.881046   5.679567   6.909576   2.597142   1.121720
    25  H    2.827140   4.626495   5.999077   3.453593   1.123324
    26  H    2.851903   3.288530   3.241842   4.963112   5.665939
    27  H    6.217377   3.720225   3.308700   7.485962   7.645791
    28  H    3.495764   4.032909   4.435256   1.928815   4.014172
    29  H    4.842693   5.941209   7.282683   3.906358   1.927904
    30  H    5.281199   3.861648   4.720612   6.390087   5.510210
    31  H    6.303211   4.325438   4.703751   7.190270   6.798369
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600151   0.000000
    18  C    4.487652   2.486554   0.000000
    19  H    3.960988   4.972935   3.891235   0.000000
    20  H    3.431973   5.170514   4.133231   2.519266   0.000000
    21  H    2.747207   5.674093   5.405779   3.627875   1.869324
    22  H    5.195295   7.389743   6.904033   3.118088   4.472698
    23  H    5.749610   7.026953   6.191385   2.565067   4.725010
    24  H    6.054725   7.971581   6.766749   3.097621   3.761657
    25  H    5.309415   7.041290   5.636352   2.701858   2.283624
    26  H    1.095569   4.639616   5.561993   4.540860   3.884156
    27  H    5.457245   2.074542   2.094342   5.674439   6.065651
    28  H    3.518223   5.509956   5.676929   2.834227   4.289107
    29  H    7.063411   8.034786   6.233583   3.399353   4.238841
    30  H    6.099636   4.518040   2.042302   4.275651   4.553929
    31  H    6.514045   4.008383   2.050378   5.199780   5.782817
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.448201   0.000000
    23  H    5.342018   1.843118   0.000000
    24  H    4.369989   2.476474   2.735034   0.000000
    25  H    3.355763   3.662711   3.805849   1.826130   0.000000
    26  H    2.665736   5.131122   6.015111   6.157643   5.567104
    27  H    7.056411   8.486788   7.726805   8.696302   7.680000
    28  H    4.101979   2.334341   2.826750   4.264048   4.656111
    29  H    5.587752   4.308650   3.544029   2.274057   2.341679
    30  H    6.248076   7.370573   6.385069   6.611587   5.411872
    31  H    7.285312   8.247085   7.160026   7.880752   6.836745
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541505   0.000000
    28  H    3.606094   6.876162   0.000000
    29  H    7.470148   8.204900   5.610838   0.000000
    30  H    7.097978   3.565317   6.727791   5.423913   0.000000
    31  H    7.587880   2.434546   7.224906   6.803423   1.673703
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.293011   -1.046897   -0.671347
      2          8           0       -2.237642   -1.232319    2.221872
      3          8           0       -3.418780    2.272184    0.084535
      4          8           0        4.288041   -0.793132    0.956076
      5          7           0        0.062180   -1.119678   -1.049737
      6          7           0        1.829404   -2.343749   -0.206852
      7          7           0        0.939012    1.184627   -0.577416
      8          7           0        3.150930    1.118606    0.465172
      9          7           0        2.109826    3.205151   -0.141191
     10          6           0       -2.572494    0.062022    0.189700
     11          6           0       -1.235461   -0.844938   -1.601516
     12          6           0        1.001083   -0.195605   -0.571396
     13          6           0        2.097882   -0.979035   -0.064213
     14          6           0       -3.193799   -0.535096    1.456586
     15          6           0       -3.566421    0.994468   -0.510638
     16          6           0        0.615920   -2.400317   -0.778558
     17          6           0        3.254115   -0.300957    0.483862
     18          6           0        2.040238    1.796448   -0.073228
     19          1           0       -1.632446    0.621180    0.448159
     20          1           0       -1.248487    0.206162   -2.006844
     21          1           0       -1.449505   -1.608564   -2.407757
     22          1           0       -4.046008   -1.211454    1.182085
     23          1           0       -3.554168    0.299271    2.116369
     24          1           0       -4.616366    0.620729   -0.383393
     25          1           0       -3.331859    1.051849   -1.607700
     26          1           0        0.073155   -3.315657   -1.039003
     27          1           0        3.940594    1.632368    0.791638
     28          1           0       -1.876736   -1.929583    1.659263
     29          1           0       -4.102199    2.834284   -0.298898
     30          1           0        1.258396    3.653848   -0.404573
     31          1           0        2.590937    3.650231    0.608148
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6046234      0.2717978      0.2246286
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.4271533029 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144009625804     A.U. after   11 cycles
             Convg  =    0.7282D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000045018    0.000130229    0.000116893
      2        8           0.000095079   -0.000194656    0.000249677
      3        8           0.000108905   -0.000120617    0.000091859
      4        8          -0.000003323    0.000005213    0.000033158
      5        7           0.000031353    0.000101167   -0.000043612
      6        7          -0.000028752   -0.000017395    0.000070071
      7        7           0.000056316   -0.000056459   -0.000013652
      8        7          -0.000069438   -0.000025044    0.000161908
      9        7          -0.000037020   -0.000037192   -0.000018075
     10        6           0.000108155   -0.000125478   -0.000144560
     11        6           0.000008273   -0.000081009    0.000125409
     12        6          -0.000059141    0.000028939    0.000033550
     13        6           0.000054547    0.000023730    0.000031724
     14        6          -0.000189271   -0.000096945   -0.000109099
     15        6          -0.000143925    0.000069493   -0.000380459
     16        6           0.000036876   -0.000035426   -0.000093672
     17        6          -0.000015923   -0.000027608   -0.000079478
     18        6           0.000022752    0.000103683   -0.000069946
     19        1          -0.000011012    0.000045580    0.000043047
     20        1           0.000014092   -0.000048999   -0.000038204
     21        1           0.000008162    0.000028832    0.000008616
     22        1           0.000135249    0.000109222    0.000135371
     23        1          -0.000209949    0.000110134    0.000048077
     24        1           0.000219412    0.000132531    0.000093166
     25        1           0.000009961   -0.000068538   -0.000106159
     26        1          -0.000032526    0.000014383    0.000015282
     27        1          -0.000031686    0.000031583   -0.000052099
     28        1          -0.000040243    0.000071324   -0.000023429
     29        1          -0.000052382   -0.000012144   -0.000061651
     30        1           0.000017757   -0.000002843   -0.000038824
     31        1           0.000042720   -0.000055691    0.000015111
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000380459 RMS     0.000093619

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000190359 RMS     0.000047478
 Search for a local minimum.
 Step number  39 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39
 DE= -6.31D-06 DEPred=-6.00D-06 R= 1.05D+00
 SS=  1.41D+00  RLast= 9.50D-02 DXNew= 3.5676D+00 2.8495D-01
 Trust test= 1.05D+00 RLast= 9.50D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00035   0.00251   0.00334   0.00443   0.00660
     Eigenvalues ---    0.00703   0.00885   0.01234   0.01456   0.01625
     Eigenvalues ---    0.01740   0.01890   0.01928   0.02019   0.02242
     Eigenvalues ---    0.02314   0.02410   0.02538   0.03253   0.03411
     Eigenvalues ---    0.03710   0.03787   0.03937   0.04238   0.04756
     Eigenvalues ---    0.05140   0.05522   0.06229   0.06550   0.07433
     Eigenvalues ---    0.07813   0.07965   0.08262   0.09888   0.11238
     Eigenvalues ---    0.11842   0.12493   0.14463   0.14794   0.15546
     Eigenvalues ---    0.16008   0.16038   0.16330   0.16992   0.17462
     Eigenvalues ---    0.21200   0.23034   0.24189   0.24492   0.24642
     Eigenvalues ---    0.25023   0.25106   0.25529   0.26057   0.26633
     Eigenvalues ---    0.28372   0.29597   0.31115   0.32395   0.34104
     Eigenvalues ---    0.34279   0.34817   0.35024   0.35862   0.36385
     Eigenvalues ---    0.38560   0.40556   0.42901   0.43436   0.43958
     Eigenvalues ---    0.44793   0.45204   0.45309   0.45845   0.46829
     Eigenvalues ---    0.49199   0.50807   0.52053   0.53008   0.53094
     Eigenvalues ---    0.53309   0.55953   0.57705   0.60626   0.67394
     Eigenvalues ---    0.87293   0.982371000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-1.07066587D-06.
 DIIS coeffs:      1.69450     -0.76190     -0.13224      0.19886      0.00078
 Iteration  1 RMS(Cart)=  0.00280917 RMS(Int)=  0.00003944
 Iteration  2 RMS(Cart)=  0.00001817 RMS(Int)=  0.00002409
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002409
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70516   0.00009  -0.00022   0.00012  -0.00010   2.70506
    R2        2.68874  -0.00005   0.00018   0.00000   0.00018   2.68892
    R3        2.66312   0.00014   0.00040  -0.00011   0.00028   2.66340
    R4        1.82528   0.00008  -0.00007   0.00014   0.00007   1.82535
    R5        2.67821   0.00012  -0.00013   0.00005  -0.00009   2.67812
    R6        1.82242   0.00001   0.00000   0.00002   0.00003   1.82245
    R7        2.34069   0.00002   0.00000  -0.00002  -0.00002   2.34067
    R8        2.71478  -0.00002  -0.00004   0.00001  -0.00002   2.71475
    R9        2.64849   0.00004   0.00002   0.00005   0.00006   2.64855
   R10        2.68594  -0.00002  -0.00002   0.00001  -0.00001   2.68593
   R11        2.64215  -0.00001  -0.00006  -0.00002  -0.00008   2.64208
   R12        2.53716   0.00003   0.00001  -0.00006  -0.00005   2.53710
   R13        2.61092   0.00006  -0.00005   0.00001  -0.00004   2.61088
   R14        2.56421   0.00003  -0.00005   0.00005  -0.00001   2.56420
   R15        2.68989  -0.00002   0.00007   0.00012   0.00019   2.69009
   R16        2.66108   0.00012  -0.00004   0.00007   0.00002   2.66111
   R17        1.88414   0.00001   0.00004   0.00005   0.00009   1.88423
   R18        2.66840   0.00010   0.00034   0.00034   0.00068   2.66908
   R19        1.88559   0.00003   0.00010   0.00011   0.00021   1.88581
   R20        1.88127   0.00004   0.00013   0.00013   0.00026   1.88153
   R21        2.89540   0.00002   0.00056  -0.00039   0.00018   2.89558
   R22        2.89555   0.00012   0.00005   0.00009   0.00010   2.89565
   R23        2.12386  -0.00003   0.00009  -0.00016  -0.00007   2.12379
   R24        2.12900   0.00006  -0.00009   0.00001  -0.00008   2.12892
   R25        2.13712   0.00003  -0.00006   0.00004  -0.00002   2.13710
   R26        2.72145   0.00000   0.00008   0.00000   0.00008   2.72153
   R27        2.73655   0.00003   0.00000  -0.00009  -0.00009   2.73646
   R28        2.12043   0.00011   0.00006   0.00026   0.00029   2.12072
   R29        2.12235  -0.00019  -0.00017  -0.00031  -0.00048   2.12187
   R30        4.90789   0.00013   0.00437   0.00238   0.00676   4.91465
   R31        5.33204   0.00017  -0.00139   0.00063  -0.00072   5.33133
   R32        2.11974   0.00016   0.00048   0.00010   0.00051   2.12026
   R33        2.12278   0.00004   0.00018  -0.00006   0.00012   2.12289
   R34        2.07033   0.00000  -0.00001  -0.00002  -0.00003   2.07030
    A1        2.01350  -0.00005   0.00017   0.00006   0.00023   2.01373
    A2        1.86957  -0.00003  -0.00051   0.00053   0.00003   1.86960
    A3        1.85947   0.00005  -0.00022   0.00026   0.00004   1.85951
    A4        2.22700   0.00002  -0.00006   0.00002  -0.00004   2.22696
    A5        2.21118   0.00001  -0.00015  -0.00007  -0.00023   2.21095
    A6        1.84207  -0.00003  -0.00001  -0.00008  -0.00008   1.84198
    A7        1.83187  -0.00002  -0.00001  -0.00002  -0.00003   1.83184
    A8        1.99583   0.00000   0.00004   0.00005   0.00009   1.99592
    A9        2.14391  -0.00001   0.00003   0.00000   0.00003   2.14394
   A10        2.04000   0.00001  -0.00009  -0.00006  -0.00014   2.03985
   A11        2.09652   0.00000   0.00003  -0.00001   0.00002   2.09654
   A12        2.00343   0.00001  -0.00043  -0.00016  -0.00059   2.00284
   A13        2.01929   0.00001  -0.00057  -0.00029  -0.00086   2.01842
   A14        1.99327  -0.00003  -0.00062  -0.00037  -0.00098   1.99228
   A15        1.84899  -0.00008  -0.00019  -0.00078  -0.00098   1.84802
   A16        1.89983   0.00007   0.00025   0.00046   0.00072   1.90056
   A17        1.93952   0.00000  -0.00015  -0.00001  -0.00016   1.93936
   A18        1.93055   0.00004   0.00048   0.00053   0.00103   1.93159
   A19        1.92081  -0.00004  -0.00065  -0.00019  -0.00085   1.91996
   A20        1.92293   0.00000   0.00026  -0.00002   0.00022   1.92316
   A21        1.97484   0.00007   0.00011   0.00000   0.00011   1.97495
   A22        1.93803  -0.00003   0.00022  -0.00006   0.00017   1.93820
   A23        1.80241  -0.00003  -0.00006   0.00006   0.00000   1.80241
   A24        1.90398   0.00000  -0.00012  -0.00014  -0.00026   1.90372
   A25        1.89193  -0.00002  -0.00019   0.00005  -0.00015   1.89179
   A26        1.95120   0.00002   0.00004   0.00011   0.00016   1.95135
   A27        2.24860   0.00000   0.00003   0.00000   0.00002   2.24862
   A28        1.84599   0.00000  -0.00003   0.00002  -0.00001   1.84597
   A29        2.18854   0.00000   0.00000  -0.00002  -0.00001   2.18853
   A30        1.92710   0.00001   0.00001   0.00000   0.00002   1.92712
   A31        2.27703  -0.00002   0.00002  -0.00003  -0.00002   2.27701
   A32        2.07905   0.00001  -0.00003   0.00003   0.00000   2.07905
   A33        1.94625   0.00011   0.00007   0.00012   0.00003   1.94628
   A34        1.92829   0.00002  -0.00049   0.00022  -0.00013   1.92816
   A35        1.84028  -0.00013   0.00001  -0.00045  -0.00044   1.83984
   A36        2.92454   0.00013  -0.00288  -0.00098  -0.00375   2.92079
   A37        1.91836  -0.00003   0.00011  -0.00014   0.00000   1.91836
   A38        1.90322  -0.00002  -0.00013  -0.00028  -0.00039   1.90283
   A39        1.00378   0.00001  -0.00079  -0.00075  -0.00157   1.00221
   A40        1.92605   0.00004   0.00044   0.00053   0.00094   1.92699
   A41        1.24394  -0.00004  -0.00215  -0.00046  -0.00257   1.24137
   A42        1.48049   0.00002   0.00390   0.00144   0.00534   1.48583
   A43        1.86410  -0.00001   0.00012   0.00016   0.00028   1.86437
   A44        2.06077  -0.00002  -0.00210  -0.00211  -0.00421   2.05656
   A45        1.92864   0.00000   0.00012   0.00000   0.00011   1.92875
   A46        1.92019  -0.00002   0.00009   0.00022   0.00031   1.92050
   A47        0.87668  -0.00003   0.00065  -0.00030   0.00035   0.87703
   A48        1.93110  -0.00007   0.00063  -0.00030   0.00034   1.93144
   A49        1.91985   0.00006  -0.00003  -0.00009  -0.00012   1.91974
   A50        1.06142  -0.00005   0.00035   0.00030   0.00068   1.06210
   A51        2.29337   0.00004   0.00210   0.00185   0.00395   2.29732
   A52        1.89996   0.00003  -0.00091   0.00001  -0.00090   1.89906
   A53        1.97730   0.00003   0.00002   0.00008   0.00010   1.97740
   A54        2.11113   0.00002   0.00005   0.00007   0.00011   2.11124
   A55        2.19469  -0.00005  -0.00007  -0.00014  -0.00022   2.19448
   A56        2.05081   0.00001  -0.00004  -0.00004  -0.00008   2.05073
   A57        2.24555  -0.00003   0.00006   0.00004   0.00009   2.24565
   A58        1.98682   0.00002  -0.00002   0.00000  -0.00002   1.98680
   A59        2.17140  -0.00001  -0.00004  -0.00007  -0.00010   2.17129
   A60        2.06227  -0.00001   0.00008   0.00007   0.00015   2.06242
   A61        2.04851   0.00002  -0.00004   0.00000  -0.00004   2.04847
   A62        1.10002   0.00002   0.00121   0.00003   0.00123   1.10126
   A63        1.28278   0.00002  -0.00130  -0.00073  -0.00203   1.28075
    D1       -2.68443   0.00006  -0.00314   0.00022  -0.00291  -2.68734
    D2        1.52228   0.00001  -0.00373  -0.00022  -0.00396   1.51832
    D3       -0.59847  -0.00003  -0.00413  -0.00049  -0.00462  -0.60309
    D4        1.48047   0.00003   0.00093   0.00100   0.00193   1.48240
    D5       -0.66741   0.00001   0.00085   0.00122   0.00207  -0.66534
    D6       -2.76118   0.00002   0.00072   0.00108   0.00180  -2.75938
    D7       -1.02737  -0.00003  -0.00386   0.00141  -0.00250  -1.02986
    D8        1.11156   0.00002  -0.00402   0.00148  -0.00257   1.10899
    D9       -3.09060   0.00001  -0.00375   0.00196  -0.00178  -3.09237
   D10       -0.56180   0.00003   0.00953   0.00346   0.01304  -0.54876
   D11       -3.04952   0.00001  -0.00276  -0.00312  -0.00587  -3.05540
   D12       -2.11757  -0.00002  -0.00193  -0.00335  -0.00529  -2.12286
   D13       -0.94804  -0.00008  -0.00185  -0.00338  -0.00522  -0.95327
   D14        1.15046  -0.00005  -0.00285  -0.00322  -0.00607   1.14439
   D15       -1.74816   0.00000   0.00259   0.00179   0.00437  -1.74379
   D16        0.41844   0.00000   0.00286   0.00161   0.00447   0.42291
   D17        2.54689   0.00000   0.00271   0.00169   0.00441   2.55130
   D18        1.29898  -0.00001  -0.00073  -0.00033  -0.00106   1.29793
   D19       -2.81760  -0.00001  -0.00046  -0.00051  -0.00097  -2.81856
   D20       -0.68915   0.00000  -0.00060  -0.00043  -0.00103  -0.69018
   D21       -0.06449  -0.00001  -0.00280  -0.00175  -0.00455  -0.06904
   D22        3.08909  -0.00002  -0.00252  -0.00160  -0.00412   3.08496
   D23       -3.12751  -0.00001  -0.00003   0.00001  -0.00002  -3.12753
   D24        0.02607  -0.00001   0.00024   0.00016   0.00040   0.02647
   D25       -3.09272   0.00003   0.00219   0.00183   0.00403  -3.08870
   D26        0.06018   0.00001   0.00272   0.00171   0.00443   0.06461
   D27       -0.02877   0.00002  -0.00053   0.00009  -0.00044  -0.02920
   D28        3.12414   0.00001  -0.00001  -0.00002  -0.00003   3.12411
   D29       -0.00028   0.00001  -0.00040   0.00041   0.00001  -0.00027
   D30       -3.13821   0.00002   0.00000   0.00049   0.00049  -3.13773
   D31        0.01795  -0.00002   0.00057  -0.00031   0.00026   0.01822
   D32       -3.13559   0.00000   0.00002  -0.00019  -0.00017  -3.13576
   D33       -3.10641   0.00001   0.00048   0.00041   0.00089  -3.10552
   D34        0.02104   0.00001   0.00016   0.00023   0.00039   0.02143
   D35       -0.03957  -0.00001  -0.00028  -0.00005  -0.00033  -0.03990
   D36        3.05244   0.00002  -0.00001  -0.00005  -0.00006   3.05238
   D37        3.11539   0.00000   0.00007   0.00016   0.00023   3.11561
   D38       -0.02996  -0.00001  -0.00005   0.00001  -0.00004  -0.03000
   D39        0.05367   0.00003   0.00030   0.00122   0.00152   0.05519
   D40       -3.09168   0.00002   0.00018   0.00108   0.00126  -3.09042
   D41        0.04739   0.00001   0.00024  -0.00007   0.00017   0.04756
   D42       -3.04498  -0.00002  -0.00003  -0.00007  -0.00010  -3.04508
   D43        3.10661  -0.00002  -0.00001  -0.00117  -0.00117   3.10544
   D44        0.01425  -0.00004  -0.00027  -0.00117  -0.00144   0.01280
   D45        0.19205  -0.00004  -0.00125  -0.00185  -0.00310   0.18895
   D46       -2.99560  -0.00001  -0.00101  -0.00184  -0.00285  -2.99845
   D47        2.57159  -0.00005  -0.00342  -0.00297  -0.00639   2.56520
   D48       -0.61607  -0.00003  -0.00317  -0.00297  -0.00614  -0.62221
   D49        1.24091   0.00002  -0.00427  -0.00016  -0.00436   1.23655
   D50       -0.90370  -0.00006  -0.00377  -0.00043  -0.00422  -0.90792
   D51       -3.01719  -0.00008  -0.00429  -0.00082  -0.00512  -3.02231
   D52       -1.78582  -0.00004   0.00049   0.00087   0.00133  -1.78448
   D53       -2.98620   0.00008  -0.00383   0.00022  -0.00353  -2.98972
   D54        1.15237   0.00000  -0.00333  -0.00005  -0.00338   1.14899
   D55       -0.96111  -0.00002  -0.00386  -0.00044  -0.00429  -0.96540
   D56        0.27026   0.00002   0.00093   0.00125   0.00217   0.27243
   D57       -0.85729   0.00008  -0.00362   0.00042  -0.00313  -0.86042
   D58       -3.00190   0.00000  -0.00312   0.00015  -0.00299  -3.00489
   D59        1.16779  -0.00002  -0.00365  -0.00024  -0.00390   1.16390
   D60        2.39917   0.00002   0.00114   0.00145   0.00256   2.40173
   D61       -2.74960  -0.00007  -0.00175  -0.00337  -0.00511  -2.75471
   D62        1.56409  -0.00005   0.00110  -0.00051   0.00058   1.56467
   D63        1.43368  -0.00003  -0.00233  -0.00330  -0.00562   1.42807
   D64       -0.66618  -0.00006  -0.00158  -0.00306  -0.00464  -0.67082
   D65        1.50890  -0.00004  -0.00193  -0.00300  -0.00494   1.50396
   D66       -0.46060  -0.00003   0.00092  -0.00014   0.00076  -0.45984
   D67       -0.59100   0.00000  -0.00251  -0.00293  -0.00544  -0.59645
   D68       -2.69086  -0.00004  -0.00176  -0.00269  -0.00446  -2.69533
   D69       -0.61876  -0.00003  -0.00160  -0.00310  -0.00470  -0.62346
   D70       -2.58826  -0.00001   0.00124  -0.00024   0.00099  -2.58727
   D71       -2.71867   0.00002  -0.00219  -0.00303  -0.00521  -2.72387
   D72        1.46466  -0.00002  -0.00144  -0.00279  -0.00423   1.46043
   D73       -0.01692   0.00000   0.00009  -0.00036  -0.00027  -0.01720
   D74        3.12148  -0.00001  -0.00025  -0.00043  -0.00069   3.12079
   D75        3.13612   0.00000   0.00035  -0.00022   0.00013   3.13625
   D76       -0.00866  -0.00001   0.00001  -0.00029  -0.00028  -0.00894
   D77        0.00365  -0.00001  -0.00062  -0.00010  -0.00073   0.00292
   D78       -3.13368   0.00000  -0.00049   0.00006  -0.00043  -3.13411
   D79       -3.13402   0.00000  -0.00020  -0.00002  -0.00021  -3.13423
   D80        0.01184   0.00001  -0.00006   0.00015   0.00009   0.01192
   D81       -2.70332  -0.00013   0.00143   0.00000   0.00149  -2.70183
   D82       -0.54817   0.00001   0.00126   0.00020   0.00144  -0.54673
   D83        1.55156  -0.00001   0.00145   0.00010   0.00154   1.55310
   D84        0.21010   0.00001  -0.00189  -0.00112  -0.00301   0.20709
   D85       -0.88201  -0.00004  -0.01688  -0.00429  -0.02122  -0.90322
   D86       -0.36400  -0.00001  -0.00127  -0.00172  -0.00299  -0.36699
   D87       -2.63223   0.00000  -0.00467  -0.00275  -0.00740  -2.63963
   D88        1.66922  -0.00005  -0.00401  -0.00285  -0.00687   1.66236
   D89       -0.86205   0.00000  -0.00429  -0.00199  -0.00627  -0.86833
   D90        0.69115  -0.00001  -0.00199  -0.00016  -0.00216   0.68899
   D91       -2.59028   0.00001  -0.00561  -0.00315  -0.00874  -2.59902
   D92        2.12092   0.00002  -0.00343  -0.00240  -0.00583   2.11509
   D93       -1.73424   0.00004   0.00048   0.00127   0.00174  -1.73250
   D94        0.32667  -0.00001   0.00110   0.00127   0.00237   0.32904
   D95        0.21194   0.00001  -0.00195  -0.00113  -0.00307   0.20887
   D96        2.43837   0.00004   0.00087   0.00098   0.00186   2.44022
         Item               Value     Threshold  Converged?
 Maximum Force            0.000190     0.000450     YES
 RMS     Force            0.000047     0.000300     YES
 Maximum Displacement     0.013229     0.001800     NO 
 RMS     Displacement     0.002810     0.001200     NO 
 Predicted change in Energy=-2.438636D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.396773    1.351546    0.277607
      2          8           0        2.545865   -0.388152    2.588367
      3          8           0        3.838222   -1.515835   -1.324361
      4          8           0       -3.999648   -0.613327    1.376474
      5          7           0        0.021781    1.398630    0.046675
      6          7           0       -1.767781    1.579032    1.494784
      7          7           0       -0.630283   -0.739657   -1.095429
      8          7           0       -2.754895   -1.609201   -0.250700
      9          7           0       -1.600375   -2.672857   -2.078918
     10          6           0        2.827153   -0.011552    0.201463
     11          6           0        1.293455    1.690115   -0.554707
     12          6           0       -0.801264    0.288942   -0.188994
     13          6           0       -1.915136    0.429279    0.713049
     14          6           0        3.493172   -0.316826    1.547230
     15          6           0        3.834742   -0.150468   -0.944596
     16          6           0       -0.609757    2.125953    1.091830
     17          6           0       -2.968852   -0.563763    0.691492
     18          6           0       -1.637972   -1.648306   -1.107420
     19          1           0        1.956101   -0.702650    0.038004
     20          1           0        1.359930    1.163961   -1.548648
     21          1           0        1.386813    2.811645   -0.666042
     22          1           0        4.268999    0.461389    1.775022
     23          1           0        3.962598   -1.335763    1.500504
     24          1           0        4.858175    0.167867   -0.612767
     25          1           0        3.519969    0.489629   -1.812461
     26          1           0       -0.163224    3.044015    1.489337
     27          1           0       -3.474768   -2.293886   -0.335453
     28          1           0        2.094089    0.465010    2.620684
     29          1           0        4.528823   -1.613847   -1.990341
     30          1           0       -0.739050   -2.744261   -2.577793
     31          1           0       -1.981552   -3.548361   -1.796892
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.896271   0.000000
     3  O    3.586914   4.272153   0.000000
     4  O    6.781035   6.660565   8.339140   0.000000
     5  N    2.386657   4.002972   4.993903   4.689162   0.000000
     6  N    4.344742   4.865520   6.996646   3.130762   2.309134
     7  N    3.927013   4.876661   4.541190   4.180776   2.510351
     8  N    5.965301   6.135904   6.680619   2.277909   4.104317
     9  N    6.142167   6.647912   5.611274   4.683792   4.870990
    10  C    1.431454   2.432747   2.369234   6.953272   3.143673
    11  C    1.422915   3.970722   4.164891   6.087056   1.436585
    12  C    3.402100   4.401757   5.105987   3.673479   1.401554
    13  C    4.430886   4.907702   6.405907   2.423293   2.266130
    14  C    2.365903   1.409412   3.130929   7.500628   4.152711
    15  C    2.411966   3.768225   1.417202   8.184086   4.233319
    16  C    3.209655   4.303289   6.235793   4.367613   1.421333
    17  C    5.712236   5.834473   7.162846   1.238628   3.634648
    18  C    5.215034   5.722877   5.482091   3.580283   3.656574
    19  H    2.114550   2.636490   2.461644   6.104951   2.856055
    20  H    2.108421   4.574974   3.656986   6.359259   2.095415
    21  H    2.010567   4.708850   5.016958   6.701961   2.089949
    22  H    2.557315   2.086251   3.701508   8.347718   4.680221
    23  H    3.341992   2.022015   2.833330   7.995915   5.012042
    24  H    2.872692   3.987880   2.093209   9.111991   5.033919
    25  H    2.524451   4.592022   2.088400   8.241994   4.064479
    26  H    3.299444   4.508525   6.687354   5.301607   2.196086
    27  H    6.938301   6.959064   7.420454   2.455702   5.099663
    28  H    2.523405   0.965935   4.746486   6.312251   3.433894
    29  H    4.299160   5.137997   0.964399   9.223411   5.791190
    30  H    5.895959   6.559811   4.902198   5.550551   4.962887
    31  H    6.890745   7.050881   6.182575   4.770471   5.646664
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657790   0.000000
     8  N    3.766422   2.446150   0.000000
     9  N    5.556792   2.376045   2.409702   0.000000
    10  C    5.031506   3.763766   5.823761   5.646741   0.000000
    11  C    3.685637   3.145940   5.231352   5.452797   2.412404
    12  C    2.331008   1.381620   2.724597   3.603143   3.661716
    13  C    1.398126   2.507559   2.406118   4.185379   4.790131
    14  C    5.592375   4.915823   6.628811   6.681621   1.532273
    15  C    6.350591   4.506256   6.784741   6.098330   1.532313
    16  C    1.342578   3.605031   4.511694   5.836398   4.144156
    17  C    2.584458   2.948377   1.423532   3.741146   5.842836
    18  C    4.147774   1.356917   1.408196   1.412419   4.932492
    19  H    4.603866   2.824080   4.806108   4.583841   1.123862
    20  H    4.383758   2.791078   5.129023   4.875014   2.568553
    21  H    4.017458   4.106677   6.072078   6.403067   3.285967
    22  H    6.145761   5.803876   7.597762   7.689337   2.186019
    23  H    6.429099   5.309310   6.947388   6.748833   2.174920
    24  H    7.094819   5.583882   7.826104   7.206399   2.195498
    25  H    6.331269   4.387468   6.798390   6.024138   2.187937
    26  H    2.172742   4.606011   5.603294   6.890608   4.465139
    27  H    4.611190   3.329307   0.997093   2.587786   6.723953
    28  H    4.174056   4.762660   6.004985   6.751410   2.572377
    29  H    7.873233   5.308621   7.488587   6.220645   3.204222
    30  H    6.027856   2.495530   3.281366   0.997926   5.282970
    31  H    6.096802   3.194808   2.597905   0.995662   6.294926
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546542   0.000000
    13  C    3.673142   1.440169   0.000000
    14  C    3.644819   4.671575   5.522891   0.000000
    15  C    3.161945   4.717686   6.012070   2.520623   0.000000
    16  C    2.554066   2.247620   2.173981   4.796726   5.392837
    17  C    4.979984   2.490141   1.448072   6.523114   7.009742
    18  C    4.477031   2.301416   2.776199   5.928629   5.676321
    19  H    2.552593   2.939021   4.089429   2.188426   2.190821
    20  H    1.126577   2.699087   4.047355   4.040781   2.866583
    21  H    1.130903   3.373320   4.298887   4.372945   3.852798
    22  H    3.973823   5.440098   6.274739   1.122237   2.821217
    23  H    4.528151   5.309280   6.187343   1.122844   2.720255
    24  H    3.876575   5.676574   6.906799   2.600720   1.121991
    25  H    2.824973   4.620495   5.993514   3.455230   1.123387
    26  H    2.851855   3.288514   3.241707   4.966673   5.666788
    27  H    6.217418   3.720225   3.308691   7.483679   7.641612
    28  H    3.496427   4.038362   4.440072   1.928991   4.014960
    29  H    4.841984   5.939300   7.280611   3.907588   1.927903
    30  H    5.280875   3.861418   4.720612   6.389050   5.505876
    31  H    6.301613   4.324732   4.703810   7.183215   6.789799
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600024   0.000000
    18  C    4.487645   2.486676   0.000000
    19  H    3.961713   4.970060   3.888910   0.000000
    20  H    3.431795   5.171229   4.134119   2.521334   0.000000
    21  H    2.747104   5.675218   5.406968   3.629055   1.869378
    22  H    5.199980   7.389957   6.903014   3.117967   4.472480
    23  H    5.749515   7.021074   6.185898   2.562375   4.724387
    24  H    6.052935   7.968608   6.763364   3.098925   3.755769
    25  H    5.307268   7.034501   5.627806   2.700266   2.278177
    26  H    1.095555   4.639415   5.562006   4.542621   3.883807
    27  H    5.457143   2.074583   2.094404   5.671494   6.066536
    28  H    3.522345   5.514846   5.682706   2.837729   4.290787
    29  H    7.063348   8.031814   6.229775   3.400495   4.237121
    30  H    6.099331   4.518276   2.042346   4.274858   4.554016
    31  H    6.513400   4.009319   2.050276   5.193268   5.782137
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.448538   0.000000
    23  H    5.341309   1.843637   0.000000
    24  H    4.363800   2.476856   2.743880   0.000000
    25  H    3.355053   3.664953   3.808375   1.825813   0.000000
    26  H    2.665009   5.137722   6.017059   6.156746   5.567106
    27  H    7.057670   8.485964   7.720308   8.693393   7.671757
    28  H    4.099939   2.333537   2.826467   4.264231   4.656879
    29  H    5.586677   4.307211   3.547385   2.276112   2.339667
    30  H    6.248374   7.369108   6.381369   6.608385   5.402131
    31  H    7.285217   8.240514   7.148520   7.873651   6.824394
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541359   0.000000
    28  H    3.609249   6.882037   0.000000
    29  H    7.471221   8.201133   5.613478   0.000000
    30  H    7.097695   3.565822   6.734261   5.419725   0.000000
    31  H    7.587163   2.437049   7.227239   6.794465   1.673379
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.291214   -1.047875   -0.668762
      2          8           0       -2.238186   -1.234855    2.220980
      3          8           0       -3.420151    2.271949    0.086365
      4          8           0        4.286640   -0.791654    0.958697
      5          7           0        0.063322   -1.120417   -1.052207
      6          7           0        1.830013   -2.343561   -0.206738
      7          7           0        0.938420    1.184341   -0.578752
      8          7           0        3.149367    1.119514    0.465834
      9          7           0        2.108138    3.205889   -0.142068
     10          6           0       -2.571035    0.062538    0.190157
     11          6           0       -1.235593   -0.846612   -1.601415
     12          6           0        1.001057   -0.195844   -0.572446
     13          6           0        2.097644   -0.978746   -0.063870
     14          6           0       -3.192954   -0.533712    1.457266
     15          6           0       -3.563377    0.995317   -0.512098
     16          6           0        0.617282   -2.400718   -0.779914
     17          6           0        3.253075   -0.300104    0.485073
     18          6           0        2.038960    1.796815   -0.073867
     19          1           0       -1.630776    0.620887    0.449440
     20          1           0       -1.249491    0.204027   -2.007789
     21          1           0       -1.451055   -1.611216   -2.406336
     22          1           0       -4.047709   -1.207220    1.183047
     23          1           0       -3.548902    0.301369    2.118113
     24          1           0       -4.613667    0.619821   -0.390620
     25          1           0       -3.324610    1.055081   -1.608190
     26          1           0        0.075507   -3.316440   -1.041018
     27          1           0        3.939053    1.633594    0.791890
     28          1           0       -1.881810   -1.934274    1.658094
     29          1           0       -4.099384    2.835325   -0.302627
     30          1           0        1.257157    3.653603   -0.408978
     31          1           0        2.583798    3.650955    0.610930
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6042825      0.2719240      0.2247059
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.4450240271 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144014038764     A.U. after   11 cycles
             Convg  =    0.5946D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000063828    0.000210095   -0.000068302
      2        8           0.000157398   -0.000112096    0.000128585
      3        8           0.000081954   -0.000095802    0.000136212
      4        8          -0.000015246    0.000021043    0.000027818
      5        7           0.000070123    0.000074383   -0.000004102
      6        7          -0.000057463    0.000002514    0.000079029
      7        7           0.000003309   -0.000124527   -0.000045427
      8        7          -0.000064901   -0.000000463    0.000122238
      9        7          -0.000033646    0.000012726    0.000075468
     10        6           0.000065212   -0.000154467   -0.000000954
     11        6           0.000033480   -0.000099349    0.000158088
     12        6          -0.000098546    0.000040385    0.000061008
     13        6           0.000076338    0.000010997   -0.000037919
     14        6          -0.000204436   -0.000005713   -0.000061553
     15        6          -0.000059786    0.000250414   -0.000271815
     16        6           0.000057735    0.000002517   -0.000057478
     17        6           0.000000392   -0.000147899   -0.000120747
     18        6           0.000044271    0.000063209   -0.000075163
     19        1          -0.000033643    0.000045918   -0.000036073
     20        1           0.000028871   -0.000048002   -0.000054292
     21        1           0.000005764    0.000028507    0.000001350
     22        1           0.000078627   -0.000007953    0.000103433
     23        1          -0.000054102    0.000007455    0.000033225
     24        1           0.000059407    0.000024918    0.000114481
     25        1          -0.000015600   -0.000109047   -0.000087820
     26        1          -0.000013455    0.000021382    0.000015938
     27        1           0.000014572    0.000031075   -0.000052006
     28        1          -0.000033457    0.000031029   -0.000045630
     29        1          -0.000045145    0.000003581   -0.000043339
     30        1          -0.000012585    0.000017906   -0.000002130
     31        1           0.000028386    0.000005263    0.000007875
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000271815 RMS     0.000081470

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000131508 RMS     0.000034707
 Search for a local minimum.
 Step number  40 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
 DE= -4.41D-06 DEPred=-2.44D-06 R= 1.81D+00
 SS=  1.41D+00  RLast= 4.34D-02 DXNew= 3.5676D+00 1.3026D-01
 Trust test= 1.81D+00 RLast= 4.34D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00039   0.00154   0.00335   0.00405   0.00594
     Eigenvalues ---    0.00709   0.00883   0.01203   0.01476   0.01625
     Eigenvalues ---    0.01728   0.01878   0.01925   0.02014   0.02242
     Eigenvalues ---    0.02327   0.02409   0.02586   0.03242   0.03401
     Eigenvalues ---    0.03659   0.03799   0.03916   0.04270   0.04675
     Eigenvalues ---    0.05183   0.05534   0.06457   0.06531   0.07472
     Eigenvalues ---    0.07819   0.08012   0.08292   0.09716   0.10930
     Eigenvalues ---    0.12070   0.12475   0.14488   0.14561   0.15338
     Eigenvalues ---    0.16007   0.16015   0.16363   0.16860   0.17506
     Eigenvalues ---    0.21328   0.22910   0.24180   0.24513   0.24550
     Eigenvalues ---    0.25020   0.25113   0.25661   0.26046   0.26632
     Eigenvalues ---    0.28529   0.29562   0.31150   0.32477   0.34106
     Eigenvalues ---    0.34349   0.34816   0.35119   0.35860   0.36295
     Eigenvalues ---    0.38383   0.40599   0.42899   0.43584   0.44061
     Eigenvalues ---    0.44849   0.45204   0.45309   0.46590   0.47425
     Eigenvalues ---    0.49205   0.50990   0.52027   0.52987   0.53176
     Eigenvalues ---    0.54144   0.55642   0.57685   0.61067   0.68574
     Eigenvalues ---    0.87179   0.982071000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-7.21922428D-07.
 DIIS coeffs:      1.74040     -0.48758     -0.27489     -0.16970      0.19177
 Iteration  1 RMS(Cart)=  0.00346614 RMS(Int)=  0.00004651
 Iteration  2 RMS(Cart)=  0.00001774 RMS(Int)=  0.00004168
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004168
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70506   0.00012  -0.00018   0.00036   0.00018   2.70523
    R2        2.68892  -0.00013   0.00016  -0.00018  -0.00002   2.68890
    R3        2.66340  -0.00002   0.00040  -0.00027   0.00013   2.66354
    R4        1.82535   0.00004   0.00001   0.00004   0.00006   1.82541
    R5        2.67812   0.00006  -0.00009  -0.00004  -0.00014   2.67798
    R6        1.82245   0.00000   0.00003  -0.00001   0.00001   1.82246
    R7        2.34067   0.00003  -0.00001  -0.00001  -0.00002   2.34065
    R8        2.71475  -0.00001  -0.00002   0.00011   0.00008   2.71483
    R9        2.64855   0.00007   0.00006   0.00013   0.00019   2.64874
   R10        2.68593   0.00001  -0.00006   0.00004  -0.00001   2.68592
   R11        2.64208   0.00004  -0.00009   0.00006  -0.00003   2.64205
   R12        2.53710   0.00007   0.00000   0.00007   0.00007   2.53717
   R13        2.61088   0.00008  -0.00005   0.00011   0.00006   2.61094
   R14        2.56420  -0.00005  -0.00002  -0.00012  -0.00014   2.56406
   R15        2.69009  -0.00010   0.00014  -0.00017  -0.00003   2.69006
   R16        2.66111   0.00001   0.00001  -0.00007  -0.00006   2.66104
   R17        1.88423  -0.00003   0.00008  -0.00004   0.00004   1.88428
   R18        2.66908  -0.00008   0.00052   0.00007   0.00059   2.66967
   R19        1.88581  -0.00001   0.00017   0.00003   0.00020   1.88601
   R20        1.88153  -0.00001   0.00021   0.00004   0.00025   1.88178
   R21        2.89558   0.00005   0.00038   0.00021   0.00060   2.89618
   R22        2.89565   0.00004   0.00017  -0.00028  -0.00018   2.89548
   R23        2.12379   0.00000  -0.00002   0.00003   0.00001   2.12381
   R24        2.12892   0.00007  -0.00009   0.00013   0.00004   2.12896
   R25        2.13710   0.00003  -0.00005   0.00007   0.00001   2.13711
   R26        2.72153  -0.00004   0.00009  -0.00013  -0.00004   2.72149
   R27        2.73646   0.00008  -0.00002   0.00007   0.00005   2.73651
   R28        2.12072   0.00004   0.00019   0.00008   0.00023   2.12095
   R29        2.12187  -0.00003  -0.00040   0.00007  -0.00032   2.12154
   R30        4.91465   0.00003   0.00699   0.00251   0.00951   4.92416
   R31        5.33133   0.00009   0.00217   0.00163   0.00387   5.33520
   R32        2.12026   0.00005   0.00049  -0.00002   0.00035   2.12061
   R33        2.12289   0.00001   0.00016  -0.00007   0.00009   2.12298
   R34        2.07030   0.00002  -0.00002   0.00004   0.00003   2.07033
    A1        2.01373  -0.00010   0.00017  -0.00002   0.00015   2.01388
    A2        1.86960  -0.00005  -0.00025  -0.00018  -0.00043   1.86917
    A3        1.85951   0.00002  -0.00003  -0.00013  -0.00016   1.85935
    A4        2.22696   0.00001  -0.00007  -0.00002  -0.00009   2.22687
    A5        2.21095   0.00002  -0.00020   0.00000  -0.00021   2.21074
    A6        1.84198  -0.00002  -0.00004  -0.00008  -0.00013   1.84185
    A7        1.83184  -0.00002  -0.00002  -0.00001  -0.00003   1.83181
    A8        1.99592  -0.00002   0.00006  -0.00002   0.00004   1.99596
    A9        2.14394  -0.00002   0.00002  -0.00008  -0.00005   2.14388
   A10        2.03985   0.00004  -0.00013   0.00016   0.00004   2.03989
   A11        2.09654  -0.00002  -0.00001  -0.00016  -0.00016   2.09638
   A12        2.00284  -0.00001  -0.00053  -0.00034  -0.00087   2.00197
   A13        2.01842   0.00000  -0.00076  -0.00039  -0.00115   2.01727
   A14        1.99228   0.00000  -0.00088  -0.00032  -0.00121   1.99107
   A15        1.84802   0.00001  -0.00073   0.00019  -0.00056   1.84746
   A16        1.90056  -0.00001   0.00065  -0.00033   0.00035   1.90090
   A17        1.93936  -0.00001  -0.00015  -0.00017  -0.00032   1.93904
   A18        1.93159   0.00001   0.00092   0.00018   0.00112   1.93271
   A19        1.91996   0.00000  -0.00096   0.00034  -0.00062   1.91934
   A20        1.92316  -0.00001   0.00025  -0.00019   0.00003   1.92319
   A21        1.97495   0.00005   0.00008   0.00019   0.00027   1.97522
   A22        1.93820  -0.00004   0.00020  -0.00009   0.00011   1.93830
   A23        1.80241  -0.00002  -0.00001  -0.00006  -0.00008   1.80233
   A24        1.90372   0.00001  -0.00022   0.00005  -0.00018   1.90354
   A25        1.89179  -0.00002  -0.00016  -0.00008  -0.00024   1.89154
   A26        1.95135   0.00001   0.00013  -0.00001   0.00012   1.95148
   A27        2.24862   0.00000   0.00002   0.00002   0.00003   2.24865
   A28        1.84597   0.00002  -0.00003   0.00007   0.00005   1.84602
   A29        2.18853  -0.00002   0.00001  -0.00009  -0.00008   2.18844
   A30        1.92712   0.00001   0.00001   0.00000   0.00001   1.92713
   A31        2.27701  -0.00001   0.00002  -0.00003  -0.00002   2.27700
   A32        2.07905   0.00000  -0.00003   0.00003   0.00000   2.07905
   A33        1.94628   0.00008  -0.00010   0.00019  -0.00019   1.94609
   A34        1.92816   0.00000   0.00000  -0.00016   0.00008   1.92824
   A35        1.83984  -0.00008  -0.00053  -0.00013  -0.00067   1.83918
   A36        2.92079   0.00008  -0.00304  -0.00076  -0.00364   2.91716
   A37        1.91836  -0.00001   0.00021  -0.00016   0.00010   1.91846
   A38        1.90283   0.00000  -0.00046   0.00023  -0.00021   1.90261
   A39        1.00221   0.00000  -0.00159  -0.00089  -0.00253   0.99968
   A40        1.92699   0.00001   0.00087   0.00005   0.00088   1.92787
   A41        1.24137  -0.00001  -0.00065   0.00034  -0.00023   1.24114
   A42        1.48583   0.00001   0.00332   0.00075   0.00405   1.48987
   A43        1.86437  -0.00004   0.00026  -0.00016   0.00010   1.86447
   A44        2.05656  -0.00006  -0.00410  -0.00339  -0.00748   2.04908
   A45        1.92875  -0.00001   0.00006  -0.00021  -0.00016   1.92859
   A46        1.92050   0.00000   0.00028   0.00019   0.00047   1.92097
   A47        0.87703   0.00000  -0.00037  -0.00048  -0.00085   0.87618
   A48        1.93144  -0.00004   0.00041  -0.00020   0.00021   1.93166
   A49        1.91974   0.00004  -0.00003   0.00004   0.00003   1.91977
   A50        1.06210  -0.00003   0.00142   0.00071   0.00219   1.06429
   A51        2.29732   0.00007   0.00377   0.00310   0.00686   2.30418
   A52        1.89906   0.00004  -0.00095   0.00033  -0.00063   1.89844
   A53        1.97740   0.00001   0.00007   0.00001   0.00008   1.97748
   A54        2.11124   0.00002   0.00016   0.00008   0.00024   2.11148
   A55        2.19448  -0.00003  -0.00023  -0.00010  -0.00033   2.19415
   A56        2.05073   0.00002  -0.00005   0.00009   0.00004   2.05077
   A57        2.24565  -0.00004   0.00007  -0.00013  -0.00006   2.24558
   A58        1.98680   0.00002  -0.00001   0.00004   0.00002   1.98683
   A59        2.17129   0.00005  -0.00007   0.00012   0.00005   2.17135
   A60        2.06242   0.00000   0.00016   0.00011   0.00027   2.06269
   A61        2.04847  -0.00005  -0.00006  -0.00025  -0.00030   2.04817
   A62        1.10126   0.00000  -0.00001  -0.00059  -0.00063   1.10062
   A63        1.28075   0.00003  -0.00211  -0.00097  -0.00308   1.27767
    D1       -2.68734   0.00003  -0.00288  -0.00058  -0.00345  -2.69079
    D2        1.51832   0.00001  -0.00390  -0.00072  -0.00464   1.51368
    D3       -0.60309   0.00003  -0.00456  -0.00015  -0.00470  -0.60779
    D4        1.48240   0.00003   0.00161   0.00044   0.00204   1.48444
    D5       -0.66534   0.00000   0.00169   0.00030   0.00199  -0.66335
    D6       -2.75938   0.00002   0.00144   0.00040   0.00184  -2.75754
    D7       -1.02986   0.00000  -0.00475   0.00028  -0.00457  -1.03443
    D8        1.10899   0.00004  -0.00456   0.00009  -0.00451   1.10448
    D9       -3.09237   0.00000  -0.00383  -0.00002  -0.00382  -3.09619
   D10       -0.54876   0.00003  -0.00098  -0.00018  -0.00106  -0.54982
   D11       -3.05540   0.00000  -0.00563  -0.00381  -0.00942  -3.06482
   D12       -2.12286  -0.00002  -0.00585  -0.00437  -0.01025  -2.13311
   D13       -0.95327  -0.00007  -0.00494  -0.00427  -0.00919  -0.96246
   D14        1.14439  -0.00002  -0.00590  -0.00387  -0.00977   1.13462
   D15       -1.74379  -0.00001   0.00361   0.00073   0.00434  -1.73945
   D16        0.42291  -0.00001   0.00376   0.00078   0.00454   0.42745
   D17        2.55130   0.00000   0.00368   0.00075   0.00443   2.55573
   D18        1.29793  -0.00001  -0.00118  -0.00085  -0.00202   1.29590
   D19       -2.81856  -0.00001  -0.00103  -0.00079  -0.00182  -2.82039
   D20       -0.69018   0.00000  -0.00110  -0.00083  -0.00193  -0.69211
   D21       -0.06904   0.00000  -0.00398  -0.00117  -0.00515  -0.07418
   D22        3.08496   0.00000  -0.00365  -0.00112  -0.00477   3.08019
   D23       -3.12753   0.00000   0.00001   0.00014   0.00015  -3.12738
   D24        0.02647   0.00000   0.00034   0.00019   0.00053   0.02699
   D25       -3.08870   0.00001   0.00350   0.00109   0.00459  -3.08411
   D26        0.06461   0.00000   0.00395   0.00135   0.00530   0.06992
   D27       -0.02920   0.00001  -0.00043  -0.00020  -0.00064  -0.02984
   D28        3.12411   0.00001   0.00002   0.00005   0.00008   3.12419
   D29       -0.00027   0.00001  -0.00010   0.00000  -0.00009  -0.00036
   D30       -3.13773   0.00001   0.00041   0.00041   0.00083  -3.13690
   D31        0.01822  -0.00001   0.00033   0.00012   0.00045   0.01867
   D32       -3.13576  -0.00001  -0.00015  -0.00015  -0.00029  -3.13605
   D33       -3.10552   0.00001   0.00090   0.00034   0.00124  -3.10427
   D34        0.02143   0.00001   0.00052   0.00028   0.00080   0.02223
   D35       -0.03990  -0.00001  -0.00055  -0.00002  -0.00056  -0.04046
   D36        3.05238   0.00001   0.00037  -0.00047  -0.00010   3.05228
   D37        3.11561   0.00000   0.00009   0.00003   0.00013   3.11574
   D38       -0.03000   0.00000  -0.00009  -0.00005  -0.00014  -0.03014
   D39        0.05519   0.00002   0.00157   0.00109   0.00266   0.05785
   D40       -3.09042   0.00002   0.00138   0.00101   0.00240  -3.08803
   D41        0.04756   0.00000   0.00036  -0.00010   0.00027   0.04783
   D42       -3.04508  -0.00001  -0.00055   0.00034  -0.00021  -3.04529
   D43        3.10544  -0.00001  -0.00116  -0.00118  -0.00234   3.10310
   D44        0.01280  -0.00003  -0.00208  -0.00074  -0.00281   0.00999
   D45        0.18895  -0.00002  -0.00279  -0.00113  -0.00392   0.18503
   D46       -2.99845  -0.00001  -0.00194  -0.00153  -0.00348  -3.00193
   D47        2.56520  -0.00003  -0.00572  -0.00250  -0.00822   2.55698
   D48       -0.62221  -0.00002  -0.00487  -0.00291  -0.00778  -0.62999
   D49        1.23655   0.00004  -0.00136   0.00161   0.00039   1.23694
   D50       -0.90792  -0.00001  -0.00143   0.00180   0.00035  -0.90757
   D51       -3.02231  -0.00001  -0.00234   0.00170  -0.00066  -3.02298
   D52       -1.78448   0.00000   0.00145   0.00198   0.00338  -1.78110
   D53       -2.98972   0.00004  -0.00052   0.00142   0.00107  -2.98866
   D54        1.14899  -0.00001  -0.00059   0.00161   0.00103   1.15002
   D55       -0.96540  -0.00001  -0.00150   0.00151   0.00001  -0.96539
   D56        0.27243   0.00001   0.00229   0.00179   0.00406   0.27649
   D57       -0.86042   0.00004  -0.00023   0.00152   0.00143  -0.85899
   D58       -3.00489  -0.00001  -0.00030   0.00172   0.00139  -3.00350
   D59        1.16390  -0.00001  -0.00121   0.00161   0.00038   1.16427
   D60        2.40173   0.00000   0.00258   0.00190   0.00442   2.40615
   D61       -2.75471  -0.00003  -0.00529  -0.00460  -0.00989  -2.76460
   D62        1.56467   0.00002   0.00024  -0.00032  -0.00009   1.56458
   D63        1.42807   0.00002  -0.00576  -0.00414  -0.00988   1.41819
   D64       -0.67082  -0.00004  -0.00481  -0.00445  -0.00925  -0.68007
   D65        1.50396  -0.00005  -0.00530  -0.00473  -0.01005   1.49391
   D66       -0.45984   0.00000   0.00022  -0.00045  -0.00025  -0.46010
   D67       -0.59645   0.00000  -0.00577  -0.00427  -0.01005  -0.60649
   D68       -2.69533  -0.00005  -0.00483  -0.00458  -0.00942  -2.70475
   D69       -0.62346  -0.00005  -0.00488  -0.00515  -0.01004  -0.63350
   D70       -2.58727   0.00000   0.00064  -0.00087  -0.00024  -2.58751
   D71       -2.72387   0.00000  -0.00535  -0.00469  -0.01003  -2.73390
   D72        1.46043  -0.00005  -0.00441  -0.00500  -0.00940   1.45103
   D73       -0.01720   0.00000  -0.00016  -0.00013  -0.00029  -0.01748
   D74        3.12079  -0.00001  -0.00061  -0.00048  -0.00109   3.11971
   D75        3.13625   0.00000   0.00015  -0.00008   0.00007   3.13632
   D76       -0.00894  -0.00001  -0.00029  -0.00044  -0.00073  -0.00967
   D77        0.00292   0.00000  -0.00070  -0.00024  -0.00094   0.00198
   D78       -3.13411   0.00000  -0.00049  -0.00015  -0.00064  -3.13474
   D79       -3.13423   0.00001  -0.00015   0.00020   0.00004  -3.13419
   D80        0.01192   0.00000   0.00006   0.00029   0.00034   0.01227
   D81       -2.70183  -0.00009   0.00062  -0.00036   0.00038  -2.70145
   D82       -0.54673   0.00001   0.00063  -0.00034   0.00026  -0.54647
   D83        1.55310   0.00000   0.00075  -0.00012   0.00062   1.55372
   D84        0.20709   0.00000  -0.00242  -0.00112  -0.00355   0.20354
   D85       -0.90322  -0.00002  -0.00833  -0.00229  -0.01071  -0.91393
   D86       -0.36699   0.00000  -0.00319  -0.00252  -0.00569  -0.37268
   D87       -2.63963  -0.00001  -0.00590  -0.00277  -0.00863  -2.64826
   D88        1.66236  -0.00001  -0.00556  -0.00243  -0.00798   1.65438
   D89       -0.86833   0.00000  -0.00415  -0.00139  -0.00554  -0.87386
   D90        0.68899   0.00000  -0.00054   0.00097   0.00042   0.68941
   D91       -2.59902   0.00000  -0.00684  -0.00308  -0.00988  -2.60890
   D92        2.11509   0.00000  -0.00461  -0.00245  -0.00710   2.10800
   D93       -1.73250   0.00008   0.00195   0.00252   0.00446  -1.72804
   D94        0.32904   0.00000   0.00257   0.00207   0.00461   0.33365
   D95        0.20887   0.00000  -0.00258  -0.00118  -0.00374   0.20513
   D96        2.44022   0.00006   0.00217   0.00221   0.00438   2.44461
         Item               Value     Threshold  Converged?
 Maximum Force            0.000132     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.019552     0.001800     NO 
 RMS     Displacement     0.003466     0.001200     NO 
 Predicted change in Energy=-2.993412D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.395528    1.350349    0.280138
      2          8           0        2.546455   -0.391041    2.589295
      3          8           0        3.843708   -1.518846   -1.317212
      4          8           0       -3.998093   -0.614209    1.377284
      5          7           0        0.020819    1.401035    0.044591
      6          7           0       -1.767778    1.579708    1.494242
      7          7           0       -0.629958   -0.738477   -1.096260
      8          7           0       -2.753713   -1.609173   -0.250740
      9          7           0       -1.599718   -2.672431   -2.079546
     10          6           0        2.825976   -0.012729    0.202284
     11          6           0        1.294220    1.690897   -0.554013
     12          6           0       -0.801184    0.290200   -0.189912
     13          6           0       -1.914526    0.429633    0.712894
     14          6           0        3.493249   -0.318506    1.547680
     15          6           0        3.831207   -0.151324   -0.945759
     16          6           0       -0.610508    2.127632    1.090369
     17          6           0       -2.967773   -0.563955    0.691650
     18          6           0       -1.637219   -1.647491   -1.108003
     19          1           0        1.954455   -0.703588    0.040276
     20          1           0        1.361697    1.165237   -1.548171
     21          1           0        1.389309    2.812385   -0.664376
     22          1           0        4.268882    0.460059    1.775542
     23          1           0        3.962184   -1.337442    1.500133
     24          1           0        4.853481    0.176529   -0.619036
     25          1           0        3.509622    0.481620   -1.816430
     26          1           0       -0.164982    3.046409    1.487395
     27          1           0       -3.474223   -2.293059   -0.336806
     28          1           0        2.097297    0.463411    2.624770
     29          1           0        4.527293   -1.614021   -1.990809
     30          1           0       -0.739380   -2.740787   -2.580758
     31          1           0       -1.974226   -3.549727   -1.793712
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.896105   0.000000
     3  O    3.589016   4.267974   0.000000
     4  O    6.778023   6.659570   8.341014   0.000000
     5  N    2.386901   4.008228   4.999470   4.689235   0.000000
     6  N    4.342784   4.867813   6.999578   3.130695   2.309218
     7  N    3.925715   4.877871   4.546591   4.180693   2.510491
     8  N    5.962825   6.135261   6.683673   2.277915   4.104461
     9  N    6.141079   6.647824   5.616298   4.683818   4.871470
    10  C    1.431548   2.432914   2.369185   6.950562   3.145235
    11  C    1.422905   3.972775   4.169510   6.087035   1.436628
    12  C    3.400563   4.403949   5.110625   3.673456   1.401654
    13  C    4.428494   4.908639   6.408991   2.423276   2.266233
    14  C    2.365742   1.409483   3.125899   7.499112   4.156185
    15  C    2.412264   3.768906   1.417128   8.179775   4.231981
    16  C    3.208877   4.307773   6.239655   4.367579   1.421326
    17  C    5.709545   5.834181   7.165447   1.238619   3.634770
    18  C    5.213159   5.722920   5.486427   3.580230   3.656648
    19  H    2.114412   2.635459   2.465096   6.101508   2.858042
    20  H    2.108504   4.576492   3.663063   6.360193   2.095339
    21  H    2.010505   4.710340   5.020940   6.703284   2.089811
    22  H    2.557011   2.086462   3.696210   8.345989   4.682699
    23  H    3.341710   2.021444   2.825664   7.994008   5.015199
    24  H    2.868432   3.992229   2.093176   9.108288   5.029358
    25  H    2.528141   4.593435   2.088707   8.232037   4.059615
    26  H    3.300045   4.514658   6.691560   5.301414   2.196238
    27  H    6.936066   6.959044   7.423794   2.455826   5.099716
    28  H    2.524460   0.965966   4.745368   6.314369   3.442125
    29  H    4.299897   5.137777   0.964406   9.220947   5.791522
    30  H    5.894894   6.561057   4.908604   5.550463   4.962364
    31  H    6.885227   7.044473   6.180606   4.771637   5.645318
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657775   0.000000
     8  N    3.766430   2.446088   0.000000
     9  N    5.557058   2.376439   2.409720   0.000000
    10  C    5.030665   3.762501   5.821237   5.645133   0.000000
    11  C    3.685586   3.146165   5.231463   5.453509   2.412593
    12  C    2.330989   1.381652   2.724645   3.603548   3.660858
    13  C    1.398110   2.507516   2.406150   4.185645   4.788400
    14  C    5.593254   4.916059   6.627569   6.681021   1.532593
    15  C    6.348126   4.502154   6.780084   6.093964   1.532220
    16  C    1.342613   3.605039   4.511720   5.836737   4.144788
    17  C    2.584460   2.948298   1.423518   3.741226   5.840451
    18  C    4.147715   1.356841   1.408164   1.412729   4.930458
    19  H    4.602443   2.823495   4.803293   4.582808   1.123869
    20  H    4.384253   2.791960   5.130037   4.876477   2.568232
    21  H    4.018249   4.107626   6.073377   6.404701   3.285785
    22  H    6.146057   5.803652   7.596340   7.688606   2.186469
    23  H    6.429796   5.309217   6.945694   6.747670   2.174912
    24  H    7.090552   5.579703   7.822644   7.203709   2.195714
    25  H    6.325923   4.375318   6.786175   6.010210   2.187913
    26  H    2.172606   4.606175   5.603311   6.891057   4.467177
    27  H    4.611183   3.329164   0.997116   2.587438   6.721832
    28  H    4.178878   4.767444   6.008033   6.755147   2.574125
    29  H    7.872319   5.306980   7.486047   6.218389   3.204415
    30  H    6.027430   2.494986   3.281321   0.998032   5.281988
    31  H    6.096259   3.193215   2.598867   0.995795   6.287790
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546614   0.000000
    13  C    3.673132   1.440149   0.000000
    14  C    3.645619   4.672463   5.522736   0.000000
    15  C    3.159674   4.714371   6.008501   2.521785   0.000000
    16  C    2.553961   2.247584   2.173972   4.799328   5.391501
    17  C    4.980022   2.490148   1.448101   6.522104   7.005533
    18  C    4.477173   2.301411   2.776150   5.927948   5.671730
    19  H    2.553947   2.938392   4.087251   2.188251   2.190766
    20  H    1.126598   2.699743   4.048107   4.040953   2.862641
    21  H    1.130910   3.374136   4.299966   4.372898   3.850404
    22  H    3.973714   5.440352   6.274128   1.122360   2.823265
    23  H    4.528618   5.309910   6.186924   1.122672   2.721474
    24  H    3.868575   5.672063   6.902465   2.605752   1.122176
    25  H    2.822066   4.611427   5.985113   3.457992   1.123434
    26  H    2.852022   3.288586   3.241647   4.970809   5.667032
    27  H    6.217486   3.720207   3.308712   7.483035   7.637221
    28  H    3.500902   4.043962   4.444225   1.928782   4.016593
    29  H    4.841449   5.938178   7.278981   3.907494   1.927732
    30  H    5.280441   3.860939   4.720242   6.389570   5.501710
    31  H    6.299503   4.323569   4.703397   7.176279   6.780208
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600044   0.000000
    18  C    4.487597   2.486599   0.000000
    19  H    3.962012   4.967103   3.887110   0.000000
    20  H    3.431864   5.172158   4.135056   2.523299   0.000000
    21  H    2.747232   5.676499   5.408066   3.630151   1.869480
    22  H    5.201799   7.388681   6.902075   3.117979   4.471697
    23  H    5.751883   7.019703   6.184806   2.562016   4.724203
    24  H    6.048474   7.964812   6.759831   3.100588   3.746117
    25  H    5.304179   7.024269   5.614709   2.696409   2.269996
    26  H    1.095570   4.639351   5.562039   4.544078   3.883841
    27  H    5.457124   2.074611   2.094298   5.669140   6.067399
    28  H    3.529338   5.517913   5.686485   2.839348   4.295010
    29  H    7.063329   8.029585   6.227493   3.402013   4.235706
    30  H    6.098794   4.518074   2.042161   4.275132   4.553876
    31  H    6.512301   4.009862   2.049945   5.186382   5.780966
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.447312   0.000000
    23  H    5.340960   1.844160   0.000000
    24  H    4.353192   2.481159   2.752707   0.000000
    25  H    3.354911   3.671403   3.809645   1.825592   0.000000
    26  H    2.664715   5.141146   6.020948   6.152904   5.567416
    27  H    7.058810   8.485125   7.719306   8.690751   7.659127
    28  H    4.103341   2.331734   2.825895   4.266278   4.660392
    29  H    5.585646   4.307434   3.547185   2.279085   2.336188
    30  H    6.248325   7.369224   6.381830   6.605996   5.387219
    31  H    7.284590   8.233733   7.140349   7.866538   6.806238
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541307   0.000000
    28  H    3.617099   6.885556   0.000000
    29  H    7.472279   8.198845   5.614639   0.000000
    30  H    7.097285   3.565830   6.738780   5.418070   0.000000
    31  H    7.586043   2.439627   7.225342   6.786424   1.672923
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.288958   -1.049689   -0.666947
      2          8           0       -2.239032   -1.232026    2.222982
      3          8           0       -3.425524    2.269324    0.090288
      4          8           0        4.285166   -0.789622    0.962426
      5          7           0        0.065099   -1.121654   -1.054928
      6          7           0        1.830870   -2.343383   -0.205268
      7          7           0        0.938278    1.183868   -0.580906
      8          7           0        3.147976    1.120755    0.466282
      9          7           0        2.107056    3.206474   -0.144463
     10          6           0       -2.569559    0.062408    0.189693
     11          6           0       -1.235122   -0.849014   -1.601729
     12          6           0        1.001466   -0.196320   -0.573669
     13          6           0        2.097544   -0.978362   -0.062736
     14          6           0       -3.193190   -0.532316    1.457064
     15          6           0       -3.559452    0.995299   -0.515662
     16          6           0        0.619085   -2.401466   -0.780432
     17          6           0        3.252129   -0.298798    0.486922
     18          6           0        2.038031    1.797121   -0.075454
     19          1           0       -1.629116    0.620005    0.449954
     20          1           0       -1.250103    0.201166   -2.009306
     21          1           0       -1.451702   -1.614737   -2.405295
     22          1           0       -4.047491   -1.206552    1.182718
     23          1           0       -3.549189    0.303674    2.116442
     24          1           0       -4.609622    0.615718   -0.404571
     25          1           0       -3.312599    1.060981   -1.609669
     26          1           0        0.078578   -3.317812   -1.042033
     27          1           0        3.937914    1.635464    0.790802
     28          1           0       -1.884930   -1.934610    1.662554
     29          1           0       -4.098055    2.834530   -0.307611
     30          1           0        1.256751    3.652941   -0.415970
     31          1           0        2.575807    3.651606    0.612991
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6039990      0.2719323      0.2247691
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.4374501380 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144018226203     A.U. after   12 cycles
             Convg  =    0.4972D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000005181    0.000139703   -0.000131416
      2        8           0.000180247    0.000050419    0.000035000
      3        8           0.000068209   -0.000107225    0.000125806
      4        8          -0.000033903    0.000033776    0.000022573
      5        7           0.000111153   -0.000004187    0.000038377
      6        7          -0.000028623    0.000016339    0.000062970
      7        7          -0.000016430   -0.000108708   -0.000050566
      8        7          -0.000085012    0.000031355    0.000069026
      9        7           0.000011136   -0.000005883    0.000078985
     10        6          -0.000026711   -0.000098505    0.000248493
     11        6           0.000001635   -0.000091934    0.000143642
     12        6          -0.000065654    0.000063737    0.000064892
     13        6           0.000061044    0.000028227   -0.000088976
     14        6          -0.000250430    0.000056885   -0.000198367
     15        6           0.000057003    0.000378383   -0.000170851
     16        6           0.000013268    0.000015981   -0.000027397
     17        6           0.000021384   -0.000177617   -0.000085113
     18        6           0.000069683    0.000032770   -0.000048818
     19        1          -0.000025927    0.000051772   -0.000061938
     20        1           0.000010960   -0.000028058   -0.000037712
     21        1          -0.000006684    0.000027900   -0.000014623
     22        1           0.000021326   -0.000112318    0.000052569
     23        1           0.000080739   -0.000058709   -0.000032960
     24        1          -0.000041703   -0.000037215    0.000140404
     25        1          -0.000032107   -0.000141078   -0.000064942
     26        1           0.000008043    0.000007012    0.000007159
     27        1           0.000035970    0.000010556   -0.000022191
     28        1          -0.000072623   -0.000020923   -0.000019429
     29        1          -0.000029801   -0.000010178   -0.000031203
     30        1          -0.000026954    0.000022638    0.000005073
     31        1          -0.000004058    0.000035086   -0.000008468
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000378383 RMS     0.000087672

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000145148 RMS     0.000034577
 Search for a local minimum.
 Step number  41 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41
 DE= -4.19D-06 DEPred=-2.99D-06 R= 1.40D+00
 SS=  1.41D+00  RLast= 5.09D-02 DXNew= 3.5676D+00 1.5277D-01
 Trust test= 1.40D+00 RLast= 5.09D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00035   0.00102   0.00334   0.00387   0.00569
     Eigenvalues ---    0.00709   0.00863   0.01253   0.01541   0.01626
     Eigenvalues ---    0.01725   0.01881   0.01923   0.02016   0.02241
     Eigenvalues ---    0.02354   0.02409   0.02617   0.03216   0.03407
     Eigenvalues ---    0.03572   0.03820   0.03946   0.04297   0.04658
     Eigenvalues ---    0.05206   0.05535   0.06458   0.06479   0.07451
     Eigenvalues ---    0.07821   0.07938   0.08058   0.09853   0.10862
     Eigenvalues ---    0.11964   0.12472   0.14534   0.15011   0.15234
     Eigenvalues ---    0.16011   0.16032   0.16378   0.17028   0.18084
     Eigenvalues ---    0.21284   0.22865   0.24187   0.24503   0.24759
     Eigenvalues ---    0.25016   0.25114   0.25717   0.26039   0.26634
     Eigenvalues ---    0.28671   0.29941   0.31092   0.32606   0.34117
     Eigenvalues ---    0.34357   0.34817   0.35207   0.35867   0.37143
     Eigenvalues ---    0.38175   0.40581   0.42906   0.43561   0.44027
     Eigenvalues ---    0.44853   0.45204   0.45310   0.46649   0.47341
     Eigenvalues ---    0.49240   0.50742   0.51992   0.52975   0.53198
     Eigenvalues ---    0.53616   0.55850   0.57686   0.61017   0.68835
     Eigenvalues ---    0.87260   0.981781000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-6.60396553D-07.
 DIIS coeffs:      1.70898     -0.44635     -0.60736      0.30966      0.03507
 Iteration  1 RMS(Cart)=  0.00426183 RMS(Int)=  0.00004253
 Iteration  2 RMS(Cart)=  0.00002606 RMS(Int)=  0.00003177
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003177
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70523   0.00002   0.00024  -0.00002   0.00022   2.70545
    R2        2.68890  -0.00015  -0.00010  -0.00007  -0.00017   2.68873
    R3        2.66354  -0.00006   0.00004   0.00006   0.00010   2.66364
    R4        1.82541   0.00001   0.00011  -0.00001   0.00009   1.82550
    R5        2.67798   0.00009  -0.00004   0.00008   0.00004   2.67802
    R6        1.82246   0.00000   0.00002   0.00000   0.00001   1.82248
    R7        2.34065   0.00004   0.00000   0.00001   0.00001   2.34066
    R8        2.71483  -0.00006   0.00006  -0.00008  -0.00002   2.71481
    R9        2.64874   0.00002   0.00015  -0.00004   0.00011   2.64885
   R10        2.68592   0.00001  -0.00006   0.00001  -0.00006   2.68586
   R11        2.64205   0.00005  -0.00002   0.00005   0.00003   2.64207
   R12        2.53717   0.00004   0.00008  -0.00001   0.00007   2.53724
   R13        2.61094   0.00007   0.00008   0.00005   0.00013   2.61107
   R14        2.56406  -0.00006  -0.00007  -0.00007  -0.00013   2.56392
   R15        2.69006  -0.00010  -0.00006  -0.00001  -0.00007   2.68999
   R16        2.66104   0.00001   0.00006   0.00000   0.00006   2.66110
   R17        1.88428  -0.00003   0.00003  -0.00001   0.00002   1.88430
   R18        2.66967  -0.00009   0.00025   0.00022   0.00047   2.67014
   R19        1.88601  -0.00003   0.00010   0.00004   0.00014   1.88614
   R20        1.88178  -0.00003   0.00013   0.00005   0.00018   1.88196
   R21        2.89618  -0.00009   0.00023  -0.00027  -0.00003   2.89616
   R22        2.89548   0.00006   0.00004   0.00013   0.00013   2.89561
   R23        2.12381   0.00000  -0.00006   0.00000  -0.00006   2.12374
   R24        2.12896   0.00005   0.00008   0.00003   0.00011   2.12907
   R25        2.13711   0.00003   0.00004   0.00001   0.00005   2.13716
   R26        2.72149  -0.00005  -0.00005  -0.00006  -0.00011   2.72138
   R27        2.73651   0.00008   0.00007   0.00007   0.00015   2.73666
   R28        2.12095  -0.00002   0.00030  -0.00005   0.00024   2.12119
   R29        2.12154   0.00009  -0.00033   0.00018  -0.00015   2.12139
   R30        4.92416  -0.00006   0.00657   0.00204   0.00862   4.93278
   R31        5.33520  -0.00001   0.00645  -0.00051   0.00598   5.34118
   R32        2.12061  -0.00002   0.00025   0.00014   0.00030   2.12090
   R33        2.12298  -0.00002  -0.00001  -0.00005  -0.00005   2.12293
   R34        2.07033   0.00001   0.00002   0.00001   0.00004   2.07037
    A1        2.01388  -0.00014  -0.00004  -0.00003  -0.00007   2.01382
    A2        1.86917   0.00006  -0.00017   0.00013  -0.00004   1.86912
    A3        1.85935   0.00003   0.00001  -0.00006  -0.00004   1.85930
    A4        2.22687  -0.00002  -0.00007  -0.00002  -0.00009   2.22678
    A5        2.21074   0.00002  -0.00006   0.00000  -0.00006   2.21068
    A6        1.84185   0.00000  -0.00009   0.00001  -0.00008   1.84178
    A7        1.83181  -0.00002  -0.00004  -0.00002  -0.00006   1.83175
    A8        1.99596  -0.00002   0.00000   0.00001   0.00000   1.99597
    A9        2.14388  -0.00002  -0.00007  -0.00001  -0.00008   2.14380
   A10        2.03989   0.00004   0.00005   0.00006   0.00011   2.04000
   A11        2.09638  -0.00002  -0.00017  -0.00004  -0.00022   2.09616
   A12        2.00197  -0.00001  -0.00036  -0.00020  -0.00056   2.00142
   A13        2.01727   0.00000  -0.00049  -0.00031  -0.00079   2.01647
   A14        1.99107   0.00002  -0.00058  -0.00026  -0.00084   1.99024
   A15        1.84746   0.00004  -0.00054   0.00009  -0.00046   1.84700
   A16        1.90090  -0.00003   0.00023  -0.00023   0.00003   1.90094
   A17        1.93904  -0.00001  -0.00018  -0.00004  -0.00022   1.93883
   A18        1.93271  -0.00001   0.00091  -0.00023   0.00068   1.93338
   A19        1.91934   0.00001  -0.00042   0.00019  -0.00022   1.91912
   A20        1.92319  -0.00001  -0.00001   0.00020   0.00017   1.92335
   A21        1.97522   0.00000   0.00013   0.00008   0.00020   1.97543
   A22        1.93830  -0.00001  -0.00004   0.00020   0.00016   1.93846
   A23        1.80233   0.00001   0.00000   0.00006   0.00006   1.80239
   A24        1.90354   0.00001  -0.00008  -0.00012  -0.00021   1.90333
   A25        1.89154   0.00000  -0.00009  -0.00015  -0.00024   1.89130
   A26        1.95148   0.00000   0.00009  -0.00007   0.00003   1.95150
   A27        2.24865   0.00000   0.00000   0.00002   0.00002   2.24867
   A28        1.84602   0.00002   0.00003   0.00001   0.00004   1.84606
   A29        2.18844  -0.00002  -0.00003  -0.00003  -0.00006   2.18838
   A30        1.92713   0.00000   0.00002   0.00001   0.00002   1.92715
   A31        2.27700   0.00000  -0.00001  -0.00003  -0.00004   2.27695
   A32        2.07905   0.00000  -0.00001   0.00003   0.00002   2.07907
   A33        1.94609   0.00002   0.00000   0.00043   0.00025   1.94633
   A34        1.92824  -0.00002   0.00023  -0.00041   0.00000   1.92824
   A35        1.83918  -0.00001  -0.00084   0.00031  -0.00055   1.83863
   A36        2.91716   0.00004  -0.00118  -0.00093  -0.00207   2.91508
   A37        1.91846   0.00003   0.00014  -0.00023  -0.00004   1.91842
   A38        1.90261   0.00000  -0.00032   0.00007  -0.00025   1.90236
   A39        0.99968   0.00002  -0.00194  -0.00059  -0.00257   0.99711
   A40        1.92787  -0.00003   0.00076  -0.00014   0.00059   1.92846
   A41        1.24114   0.00001   0.00207  -0.00071   0.00142   1.24256
   A42        1.48987  -0.00003   0.00048   0.00119   0.00164   1.49152
   A43        1.86447  -0.00006   0.00010  -0.00007   0.00001   1.86448
   A44        2.04908  -0.00008  -0.00545  -0.00381  -0.00925   2.03983
   A45        1.92859  -0.00001  -0.00012  -0.00018  -0.00029   1.92830
   A46        1.92097   0.00000   0.00034   0.00013   0.00047   1.92144
   A47        0.87618  -0.00001  -0.00167  -0.00005  -0.00172   0.87447
   A48        1.93166  -0.00002  -0.00036  -0.00020  -0.00058   1.93108
   A49        1.91977   0.00005   0.00009   0.00002   0.00015   1.91992
   A50        1.06429  -0.00001   0.00210   0.00039   0.00254   1.06683
   A51        2.30418   0.00008   0.00484   0.00363   0.00846   2.31264
   A52        1.89844   0.00004  -0.00004   0.00029   0.00023   1.89867
   A53        1.97748   0.00000   0.00007  -0.00001   0.00006   1.97754
   A54        2.11148   0.00000   0.00025  -0.00005   0.00020   2.11168
   A55        2.19415   0.00000  -0.00033   0.00006  -0.00027   2.19388
   A56        2.05077   0.00003   0.00006   0.00004   0.00011   2.05087
   A57        2.24558  -0.00004  -0.00011  -0.00002  -0.00013   2.24545
   A58        1.98683   0.00001   0.00005  -0.00002   0.00003   1.98685
   A59        2.17135   0.00005   0.00005   0.00004   0.00008   2.17143
   A60        2.06269   0.00001   0.00017   0.00008   0.00025   2.06294
   A61        2.04817  -0.00005  -0.00019  -0.00012  -0.00030   2.04787
   A62        1.10062  -0.00001  -0.00198  -0.00001  -0.00202   1.09860
   A63        1.27767   0.00001  -0.00203  -0.00112  -0.00317   1.27450
    D1       -2.69079   0.00003  -0.00061   0.00040  -0.00022  -2.69101
    D2        1.51368   0.00004  -0.00150   0.00073  -0.00078   1.51290
    D3       -0.60779   0.00006  -0.00153   0.00066  -0.00087  -0.60866
    D4        1.48444   0.00000   0.00127  -0.00032   0.00095   1.48539
    D5       -0.66335   0.00000   0.00131  -0.00037   0.00095  -0.66240
    D6       -2.75754   0.00000   0.00123  -0.00042   0.00080  -2.75673
    D7       -1.03443   0.00002  -0.00372   0.00066  -0.00315  -1.03758
    D8        1.10448   0.00006  -0.00338   0.00037  -0.00303   1.10144
    D9       -3.09619   0.00001  -0.00285   0.00017  -0.00265  -3.09884
   D10       -0.54982   0.00003  -0.01412   0.00611  -0.00792  -0.55774
   D11       -3.06482   0.00001  -0.00654  -0.00356  -0.01008  -3.07490
   D12       -2.13311  -0.00002  -0.00833  -0.00362  -0.01196  -2.14507
   D13       -0.96246  -0.00006  -0.00699  -0.00395  -0.01094  -0.97340
   D14        1.13462  -0.00001  -0.00690  -0.00362  -0.01053   1.12408
   D15       -1.73945  -0.00001   0.00133   0.00041   0.00174  -1.73771
   D16        0.42745  -0.00002   0.00130   0.00063   0.00193   0.42938
   D17        2.55573  -0.00002   0.00131   0.00038   0.00169   2.55742
   D18        1.29590   0.00001  -0.00172   0.00022  -0.00149   1.29441
   D19       -2.82039   0.00000  -0.00174   0.00044  -0.00130  -2.82168
   D20       -0.69211   0.00000  -0.00173   0.00020  -0.00154  -0.69364
   D21       -0.07418   0.00001  -0.00234  -0.00009  -0.00243  -0.07661
   D22        3.08019   0.00002  -0.00236   0.00003  -0.00233   3.07786
   D23       -3.12738   0.00000   0.00019   0.00006   0.00026  -3.12712
   D24        0.02699   0.00000   0.00017   0.00018   0.00035   0.02735
   D25       -3.08411  -0.00001   0.00244  -0.00012   0.00232  -3.08179
   D26        0.06992  -0.00001   0.00262   0.00013   0.00275   0.07267
   D27       -0.02984   0.00000  -0.00006  -0.00027  -0.00034  -0.03017
   D28        3.12419   0.00000   0.00012  -0.00003   0.00009   3.12428
   D29       -0.00036   0.00001   0.00019  -0.00011   0.00008  -0.00028
   D30       -3.13690   0.00000   0.00086  -0.00006   0.00080  -3.13610
   D31        0.01867  -0.00001  -0.00008   0.00024   0.00016   0.01883
   D32       -3.13605   0.00000  -0.00026  -0.00002  -0.00029  -3.13634
   D33       -3.10427   0.00001   0.00077   0.00024   0.00100  -3.10327
   D34        0.02223   0.00000   0.00079   0.00010   0.00089   0.02312
   D35       -0.04046   0.00000  -0.00046  -0.00010  -0.00056  -0.04102
   D36        3.05228   0.00000   0.00025  -0.00012   0.00013   3.05241
   D37        3.11574  -0.00001   0.00001  -0.00010  -0.00009   3.11565
   D38       -0.03014   0.00001  -0.00017   0.00013  -0.00005  -0.03018
   D39        0.05785   0.00000   0.00277  -0.00018   0.00259   0.06044
   D40       -3.08803   0.00001   0.00259   0.00005   0.00263  -3.08539
   D41        0.04783   0.00000   0.00018  -0.00001   0.00017   0.04800
   D42       -3.04529   0.00000  -0.00053   0.00000  -0.00053  -3.04581
   D43        3.10310   0.00000  -0.00265   0.00007  -0.00258   3.10052
   D44        0.00999   0.00000  -0.00336   0.00009  -0.00328   0.00671
   D45        0.18503  -0.00001  -0.00270  -0.00120  -0.00390   0.18114
   D46       -3.00193  -0.00001  -0.00203  -0.00121  -0.00325  -3.00518
   D47        2.55698   0.00001  -0.00459  -0.00220  -0.00679   2.55019
   D48       -0.62999   0.00001  -0.00393  -0.00221  -0.00614  -0.63613
   D49        1.23694   0.00003   0.00432   0.00047   0.00491   1.24185
   D50       -0.90757   0.00002   0.00393   0.00086   0.00478  -0.90279
   D51       -3.02298   0.00003   0.00311   0.00114   0.00424  -3.01874
   D52       -1.78110   0.00001   0.00286   0.00231   0.00511  -1.77599
   D53       -2.98866   0.00002   0.00476   0.00013   0.00504  -2.98361
   D54        1.15002   0.00001   0.00437   0.00053   0.00491   1.15493
   D55       -0.96539   0.00002   0.00355   0.00080   0.00437  -0.96102
   D56        0.27649   0.00000   0.00330   0.00197   0.00524   0.28173
   D57       -0.85899   0.00001   0.00507   0.00036   0.00556  -0.85344
   D58       -3.00350   0.00000   0.00468   0.00075   0.00542  -2.99808
   D59        1.16427   0.00001   0.00386   0.00103   0.00488   1.16915
   D60        2.40615  -0.00001   0.00361   0.00220   0.00575   2.41190
   D61       -2.76460  -0.00003  -0.00822  -0.00527  -0.01350  -2.77810
   D62        1.56458   0.00003  -0.00109  -0.00037  -0.00145   1.56313
   D63        1.41819   0.00004  -0.00793  -0.00490  -0.01282   1.40537
   D64       -0.68007  -0.00003  -0.00770  -0.00514  -0.01284  -0.69291
   D65        1.49391  -0.00006  -0.00822  -0.00512  -0.01335   1.48056
   D66       -0.46010   0.00000  -0.00109  -0.00021  -0.00130  -0.46140
   D67       -0.60649   0.00001  -0.00793  -0.00475  -0.01267  -0.61916
   D68       -2.70475  -0.00006  -0.00770  -0.00499  -0.01269  -2.71744
   D69       -0.63350  -0.00006  -0.00830  -0.00534  -0.01364  -0.64714
   D70       -2.58751   0.00000  -0.00117  -0.00043  -0.00159  -2.58910
   D71       -2.73390   0.00001  -0.00800  -0.00497  -0.01296  -2.74686
   D72        1.45103  -0.00006  -0.00778  -0.00521  -0.01298   1.43805
   D73       -0.01748  -0.00001  -0.00023  -0.00005  -0.00028  -0.01776
   D74        3.11971   0.00000  -0.00082  -0.00009  -0.00091   3.11880
   D75        3.13632   0.00000  -0.00025   0.00006  -0.00019   3.13613
   D76       -0.00967   0.00000  -0.00084   0.00002  -0.00082  -0.01049
   D77        0.00198   0.00002  -0.00047   0.00008  -0.00039   0.00159
   D78       -3.13474   0.00000  -0.00026  -0.00018  -0.00044  -3.13518
   D79       -3.13419   0.00001   0.00025   0.00013   0.00039  -3.13380
   D80        0.01227  -0.00001   0.00047  -0.00013   0.00034   0.01261
   D81       -2.70145  -0.00006  -0.00111  -0.00039  -0.00143  -2.70288
   D82       -0.54647  -0.00002  -0.00085  -0.00028  -0.00114  -0.54761
   D83        1.55372  -0.00002  -0.00068  -0.00044  -0.00111   1.55261
   D84        0.20354  -0.00001  -0.00186  -0.00154  -0.00340   0.20014
   D85       -0.91393  -0.00001   0.00635  -0.00923  -0.00295  -0.91688
   D86       -0.37268  -0.00001  -0.00460  -0.00287  -0.00747  -0.38015
   D87       -2.64826  -0.00002  -0.00447  -0.00392  -0.00835  -2.65661
   D88        1.65438   0.00001  -0.00456  -0.00344  -0.00798   1.64639
   D89       -0.87386   0.00000  -0.00146  -0.00269  -0.00416  -0.87802
   D90        0.68941  -0.00001   0.00233   0.00037   0.00271   0.69211
   D91       -2.60890  -0.00001  -0.00484  -0.00446  -0.00928  -2.61817
   D92        2.10800  -0.00002  -0.00394  -0.00321  -0.00721   2.10079
   D93       -1.72804   0.00008   0.00382   0.00266   0.00647  -1.72157
   D94        0.33365  -0.00001   0.00364   0.00234   0.00594   0.33959
   D95        0.20513  -0.00001  -0.00206  -0.00160  -0.00363   0.20150
   D96        2.44461   0.00006   0.00350   0.00243   0.00592   2.45053
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.023688     0.001800     NO 
 RMS     Displacement     0.004262     0.001200     NO 
 Predicted change in Energy=-2.475807D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.395218    1.350053    0.279985
      2          8           0        2.544484   -0.398482    2.587293
      3          8           0        3.856243   -1.521723   -1.307048
      4          8           0       -3.997024   -0.613634    1.379163
      5          7           0        0.020559    1.402341    0.043499
      6          7           0       -1.766640    1.580147    1.495062
      7          7           0       -0.630441   -0.737713   -1.096486
      8          7           0       -2.753815   -1.608395   -0.249946
      9          7           0       -1.601034   -2.671826   -2.079434
     10          6           0        2.825555   -0.013136    0.201348
     11          6           0        1.294461    1.691253   -0.554475
     12          6           0       -0.801198    0.291047   -0.190042
     13          6           0       -1.913718    0.430073    0.713746
     14          6           0        3.492224   -0.319244    1.546952
     15          6           0        3.830573   -0.151308   -0.947024
     16          6           0       -0.609916    2.128485    1.090065
     17          6           0       -2.967141   -0.563449    0.692856
     18          6           0       -1.637835   -1.646477   -1.107937
     19          1           0        1.953796   -0.703628    0.039283
     20          1           0        1.361762    1.165559   -1.548692
     21          1           0        1.390156    2.812722   -0.664769
     22          1           0        4.264307    0.462172    1.777719
     23          1           0        3.964927   -1.336264    1.497604
     24          1           0        4.850035    0.188991   -0.623716
     25          1           0        3.501972    0.471539   -1.822309
     26          1           0       -0.164639    3.047567    1.486720
     27          1           0       -3.475441   -2.290932   -0.337491
     28          1           0        2.093518    0.454925    2.626165
     29          1           0        4.533463   -1.614042   -1.987449
     30          1           0       -0.741869   -2.737929   -2.583099
     31          1           0       -1.970439   -3.550392   -1.790544
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.898850   0.000000
     3  O    3.591708   4.260080   0.000000
     4  O    6.776800   6.655613   8.349500   0.000000
     5  N    2.386978   4.010492   5.008653   4.689256   0.000000
     6  N    4.341707   4.867621   7.006443   3.130610   2.309271
     7  N    3.925309   4.874983   4.559533   4.180683   2.510617
     8  N    5.962029   6.130725   6.694614   2.277963   4.104606
     9  N    6.141042   6.643173   5.630381   4.683888   4.871883
    10  C    1.431662   2.433151   2.369265   6.949491   3.145869
    11  C    1.422816   3.974953   4.177596   6.086975   1.436617
    12  C    3.399925   4.402571   5.121093   3.673439   1.401713
    13  C    4.427352   4.906348   6.417599   2.423276   2.266267
    14  C    2.365414   1.409538   3.118298   7.496909   4.156523
    15  C    2.412443   3.769154   1.417149   8.179007   4.232159
    16  C    3.208273   4.310162   6.246339   4.367527   1.421297
    17  C    5.708489   5.830447   7.174711   1.238626   3.634879
    18  C    5.212584   5.718742   5.499101   3.580251   3.656688
    19  H    2.114331   2.633322   2.470059   6.100462   2.858763
    20  H    2.108584   4.577273   3.674549   6.360381   2.095224
    21  H    2.010499   4.713832   5.028073   6.703676   2.089644
    22  H    2.554415   2.086606   3.690277   8.340610   4.679832
    23  H    3.341091   2.021019   2.812878   7.995554   5.017212
    24  H    2.861969   3.996406   2.093109   9.106381   5.024065
    25  H    2.533047   4.595466   2.089042   8.225689   4.058062
    26  H    3.300096   4.519498   6.697093   5.301238   2.196350
    27  H    6.935610   6.955230   7.435410   2.456069   5.099748
    28  H    2.529197   0.966015   4.741783   6.308053   3.444549
    29  H    4.301070   5.134383   0.964414   9.225188   5.795655
    30  H    5.894927   6.557903   4.924439   5.550512   4.962071
    31  H    6.881891   7.034524   6.188659   4.772697   5.644232
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657806   0.000000
     8  N    3.766480   2.446106   0.000000
     9  N    5.557312   2.376769   2.409733   0.000000
    10  C    5.029960   3.762086   5.820472   5.644935   0.000000
    11  C    3.685551   3.146251   5.231534   5.453975   2.412562
    12  C    2.330972   1.381719   2.724736   3.603909   3.660471
    13  C    1.398126   2.507482   2.406204   4.185858   4.787452
    14  C    5.591604   4.915206   6.625991   6.680314   1.532580
    15  C    6.347481   4.501872   6.779615   6.094072   1.532290
    16  C    1.342650   3.605068   4.511785   5.837039   4.144733
    17  C    2.584519   2.948267   1.423481   3.741269   5.839499
    18  C    4.147685   1.356770   1.408193   1.412976   4.929897
    19  H    4.601800   2.823015   4.802485   4.582530   1.123836
    20  H    4.384430   2.792098   5.130257   4.877025   2.568005
    21  H    4.018641   4.107892   6.073784   6.405370   3.285726
    22  H    6.140202   5.801667   7.592938   7.687769   2.186520
    23  H    6.430889   5.310836   6.947625   6.749730   2.174654
    24  H    7.085543   5.578343   7.822329   7.205531   2.195474
    25  H    6.323941   4.366457   6.777413   5.998961   2.188067
    26  H    2.172509   4.606329   5.603376   6.891454   4.467812
    27  H    4.611236   3.329052   0.997128   2.587054   6.721700
    28  H    4.176882   4.764501   6.002161   6.750477   2.575790
    29  H    7.875406   5.312972   7.491553   6.225707   3.204791
    30  H    6.027216   2.494654   3.281368   0.998105   5.282439
    31  H    6.095833   3.191940   2.599706   0.995890   6.283421
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546600   0.000000
    13  C    3.673060   1.440091   0.000000
    14  C    3.645306   4.671517   5.520862   0.000000
    15  C    3.159270   4.714022   6.007749   2.522420   0.000000
    16  C    2.553886   2.247541   2.173964   4.798716   5.391209
    17  C    4.980036   2.490177   1.448179   6.520162   7.004854
    18  C    4.477178   2.301411   2.776094   5.926845   5.671412
    19  H    2.553962   2.938020   4.086300   2.188053   2.190924
    20  H    1.126655   2.699833   4.048252   4.040609   2.862022
    21  H    1.130936   3.374350   4.300338   4.372597   3.849776
    22  H    3.971115   5.436976   6.269056   1.122487   2.826431
    23  H    4.528607   5.311520   6.188122   1.122593   2.719996
    24  H    3.860530   5.668767   6.898933   2.610316   1.122334
    25  H    2.822802   4.605881   5.980217   3.460831   1.123405
    26  H    2.852199   3.288638   3.241610   4.971085   5.667242
    27  H    6.217463   3.720206   3.308768   7.482448   7.637235
    28  H    3.504777   4.041937   4.440260   1.928838   4.019025
    29  H    4.844535   5.942949   7.282926   3.905467   1.927726
    30  H    5.280115   3.860692   4.720028   6.390220   5.502234
    31  H    6.297800   4.322660   4.703062   7.170766   6.776211
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600110   0.000000
    18  C    4.487557   2.486535   0.000000
    19  H    3.962023   4.966128   3.886502   0.000000
    20  H    3.431877   5.172370   4.135142   2.523099   0.000000
    21  H    2.747346   5.676946   5.408288   3.630164   1.869564
    22  H    5.196875   7.383946   6.899905   3.117645   4.470406
    23  H    5.753240   7.021285   6.186762   2.563509   4.723930
    24  H    6.042329   7.962899   6.759872   3.102343   3.738625
    25  H    5.304244   7.017598   5.604814   2.691354   2.266501
    26  H    1.095590   4.639361   5.562067   4.544700   3.884016
    27  H    5.457141   2.074652   2.094207   5.669048   6.067361
    28  H    3.531142   5.512262   5.681760   2.837908   4.297662
    29  H    7.066254   8.034105   6.233740   3.404582   4.240092
    30  H    6.098486   4.517973   2.042089   4.275732   4.553294
    31  H    6.511419   4.010302   2.049750   5.181888   5.779469
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.444274   0.000000
    23  H    5.340355   1.844578   0.000000
    24  H    4.342397   2.486885   2.758589   0.000000
    25  H    3.358690   3.679870   3.808451   1.825851   0.000000
    26  H    2.664854   5.136585   6.022575   6.145922   5.570424
    27  H    7.058925   8.482770   7.722567   8.691691   7.649851
    28  H    4.109035   2.330716   2.825629   4.269757   4.666148
    29  H    5.588032   4.308085   3.542031   2.282742   2.332572
    30  H    6.247820   7.370155   6.385197   6.608739   5.374912
    31  H    7.283556   8.228319   7.137427   7.865325   6.791482
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541309   0.000000
    28  H    3.622071   6.880137   0.000000
    29  H    7.474798   8.205065   5.614213   0.000000
    30  H    7.097083   3.565807   6.735738   5.426514   0.000000
    31  H    7.585146   2.441851   7.215652   6.788886   1.672610
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.287103   -1.051870   -0.666904
      2          8           0       -2.235411   -1.224489    2.226340
      3          8           0       -3.438956    2.263306    0.096777
      4          8           0        4.284913   -0.786631    0.965049
      5          7           0        0.066890   -1.122985   -1.055909
      6          7           0        1.832113   -2.342845   -0.202295
      7          7           0        0.938389    1.183583   -0.583222
      8          7           0        3.147475    1.122748    0.465429
      9          7           0        2.106285    3.207438   -0.148413
     10          6           0       -2.568704    0.061540    0.187892
     11          6           0       -1.233791   -0.851643   -1.602236
     12          6           0        1.002198   -0.196633   -0.574379
     13          6           0        2.097991   -0.977503   -0.061209
     14          6           0       -3.191570   -0.532203    1.456082
     15          6           0       -3.558982    0.992737   -0.519308
     16          6           0        0.621025   -2.402154   -0.778884
     17          6           0        3.252054   -0.296703    0.488220
     18          6           0        2.037623    1.797884   -0.078103
     19          1           0       -1.628580    0.619916    0.447490
     20          1           0       -1.249319    0.198121   -2.011021
     21          1           0       -1.450142   -1.618414   -2.404900
     22          1           0       -4.042022   -1.211747    1.182349
     23          1           0       -3.552377    0.304258    2.112105
     24          1           0       -4.607441    0.605058   -0.418937
     25          1           0       -3.303845    1.067474   -1.610802
     26          1           0        0.081532   -3.319229   -1.040111
     27          1           0        3.937871    1.638306    0.787514
     28          1           0       -1.878669   -1.928979    1.669911
     29          1           0       -4.105843    2.829314   -0.309414
     30          1           0        1.256610    3.652733   -0.424054
     31          1           0        2.569553    3.653151    0.612191
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6040874      0.2717643      0.2247535
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.4075800274 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144022912116     A.U. after   12 cycles
             Convg  =    0.5777D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000033726    0.000061472   -0.000209357
      2        8           0.000152751    0.000177412   -0.000037147
      3        8           0.000030624   -0.000051070    0.000134931
      4        8          -0.000015581    0.000033893    0.000003909
      5        7           0.000093606   -0.000071932    0.000084714
      6        7          -0.000010368    0.000003090    0.000018538
      7        7          -0.000051720   -0.000073675   -0.000047076
      8        7          -0.000063010    0.000065710   -0.000015603
      9        7           0.000033732    0.000010822    0.000073300
     10        6          -0.000125152   -0.000003597    0.000307432
     11        6          -0.000016508   -0.000030824    0.000058423
     12        6          -0.000032791    0.000051201    0.000034862
     13        6           0.000013847    0.000026724   -0.000077075
     14        6          -0.000167723    0.000049115   -0.000165233
     15        6           0.000104915    0.000383755    0.000000332
     16        6          -0.000023656    0.000035539    0.000008905
     17        6           0.000023112   -0.000151002   -0.000049759
     18        6           0.000083169   -0.000037626    0.000000628
     19        1          -0.000010013    0.000026868   -0.000086924
     20        1           0.000013074   -0.000000303   -0.000007165
     21        1          -0.000003148    0.000019792   -0.000025675
     22        1          -0.000021638   -0.000199114    0.000018596
     23        1           0.000171511   -0.000105287   -0.000068452
     24        1          -0.000114569   -0.000067170    0.000093487
     25        1          -0.000036142   -0.000147136   -0.000032755
     26        1           0.000025219   -0.000006170   -0.000001560
     27        1           0.000051219   -0.000013180    0.000015217
     28        1          -0.000058465   -0.000075576   -0.000024973
     29        1          -0.000013988    0.000000080   -0.000011145
     30        1          -0.000037592    0.000026314    0.000022720
     31        1          -0.000028441    0.000061872   -0.000016094
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000383755 RMS     0.000088044

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000170615 RMS     0.000039878
 Search for a local minimum.
 Step number  42 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42
 DE= -4.69D-06 DEPred=-2.48D-06 R= 1.89D+00
 SS=  1.41D+00  RLast= 5.84D-02 DXNew= 3.5676D+00 1.7524D-01
 Trust test= 1.89D+00 RLast= 5.84D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00033   0.00055   0.00334   0.00376   0.00523
     Eigenvalues ---    0.00716   0.00825   0.01281   0.01563   0.01625
     Eigenvalues ---    0.01725   0.01871   0.01923   0.02028   0.02240
     Eigenvalues ---    0.02336   0.02409   0.02488   0.03201   0.03428
     Eigenvalues ---    0.03483   0.03819   0.03962   0.04290   0.04678
     Eigenvalues ---    0.05189   0.05511   0.06207   0.06508   0.07399
     Eigenvalues ---    0.07709   0.07865   0.08056   0.09987   0.10974
     Eigenvalues ---    0.11956   0.12475   0.14532   0.15164   0.15833
     Eigenvalues ---    0.16013   0.16223   0.16427   0.17357   0.19260
     Eigenvalues ---    0.21123   0.23166   0.24215   0.24506   0.25014
     Eigenvalues ---    0.25052   0.25184   0.25831   0.26079   0.26634
     Eigenvalues ---    0.28836   0.29835   0.31087   0.32546   0.34107
     Eigenvalues ---    0.34297   0.34818   0.35179   0.35869   0.37874
     Eigenvalues ---    0.39442   0.40610   0.43075   0.43552   0.44079
     Eigenvalues ---    0.44831   0.45186   0.45304   0.46704   0.47093
     Eigenvalues ---    0.49138   0.50735   0.51985   0.53006   0.53146
     Eigenvalues ---    0.53521   0.56966   0.57685   0.61572   0.68419
     Eigenvalues ---    0.87523   0.982571000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-8.40542901D-07.
 DIIS coeffs:      3.31611     -2.67786     -0.43932      1.18876     -0.38769
 Iteration  1 RMS(Cart)=  0.00918441 RMS(Int)=  0.00015241
 Iteration  2 RMS(Cart)=  0.00013716 RMS(Int)=  0.00004792
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00004792
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70545  -0.00002   0.00039  -0.00003   0.00036   2.70581
    R2        2.68873  -0.00010  -0.00039   0.00000  -0.00038   2.68835
    R3        2.66364  -0.00011   0.00012  -0.00018  -0.00006   2.66358
    R4        1.82550  -0.00004   0.00009  -0.00003   0.00007   1.82557
    R5        2.67802   0.00002   0.00012   0.00003   0.00015   2.67817
    R6        1.82248   0.00000   0.00001   0.00000   0.00001   1.82249
    R7        2.34066   0.00001   0.00004  -0.00002   0.00002   2.34068
    R8        2.71481  -0.00002  -0.00008   0.00012   0.00005   2.71486
    R9        2.64885   0.00000   0.00014   0.00003   0.00017   2.64902
   R10        2.68586   0.00001  -0.00007   0.00002  -0.00005   2.68581
   R11        2.64207   0.00003   0.00012  -0.00006   0.00006   2.64213
   R12        2.53724   0.00002   0.00014  -0.00005   0.00009   2.53733
   R13        2.61107   0.00003   0.00026   0.00001   0.00027   2.61134
   R14        2.56392  -0.00007  -0.00029  -0.00002  -0.00031   2.56362
   R15        2.68999  -0.00009  -0.00022   0.00004  -0.00018   2.68981
   R16        2.66110  -0.00004   0.00006  -0.00008  -0.00001   2.66109
   R17        1.88430  -0.00003  -0.00001   0.00001   0.00000   1.88430
   R18        2.67014  -0.00013   0.00067   0.00003   0.00070   2.67084
   R19        1.88614  -0.00005   0.00017  -0.00002   0.00015   1.88629
   R20        1.88196  -0.00005   0.00023  -0.00001   0.00022   1.88218
   R21        2.89616  -0.00006  -0.00014  -0.00007  -0.00015   2.89601
   R22        2.89561  -0.00001   0.00019   0.00003   0.00025   2.89586
   R23        2.12374   0.00000  -0.00004  -0.00016  -0.00020   2.12354
   R24        2.12907   0.00001   0.00023  -0.00008   0.00015   2.12922
   R25        2.13716   0.00002   0.00010   0.00008   0.00018   2.13734
   R26        2.72138  -0.00004  -0.00026   0.00006  -0.00020   2.72118
   R27        2.73666   0.00004   0.00034  -0.00010   0.00023   2.73689
   R28        2.12119  -0.00007   0.00024   0.00010   0.00045   2.12164
   R29        2.12139   0.00017   0.00009  -0.00018  -0.00009   2.12130
   R30        4.93278  -0.00012   0.01325   0.00311   0.01635   4.94913
   R31        5.34118  -0.00008   0.00893  -0.00182   0.00698   5.34816
   R32        2.12090  -0.00008   0.00040   0.00019   0.00074   2.12164
   R33        2.12293  -0.00005  -0.00015  -0.00010  -0.00025   2.12268
   R34        2.07037   0.00000   0.00009  -0.00002   0.00007   2.07043
    A1        2.01382  -0.00009  -0.00021   0.00008  -0.00013   2.01369
    A2        1.86912   0.00007  -0.00013  -0.00014  -0.00028   1.86885
    A3        1.85930   0.00001  -0.00021   0.00018  -0.00004   1.85927
    A4        2.22678  -0.00002  -0.00015   0.00004  -0.00011   2.22667
    A5        2.21068   0.00002  -0.00002   0.00005   0.00003   2.21070
    A6        1.84178   0.00000  -0.00009  -0.00003  -0.00012   1.84166
    A7        1.83175   0.00000  -0.00010   0.00004  -0.00006   1.83169
    A8        1.99597  -0.00002  -0.00003   0.00002   0.00000   1.99597
    A9        2.14380  -0.00001  -0.00016  -0.00001  -0.00017   2.14363
   A10        2.04000   0.00002   0.00028   0.00000   0.00028   2.04028
   A11        2.09616  -0.00002  -0.00041   0.00006  -0.00034   2.09581
   A12        2.00142  -0.00001  -0.00089  -0.00010  -0.00099   2.00042
   A13        2.01647  -0.00001  -0.00124  -0.00014  -0.00139   2.01509
   A14        1.99024   0.00003  -0.00122   0.00005  -0.00117   1.98906
   A15        1.84700   0.00010  -0.00022   0.00028   0.00011   1.84711
   A16        1.90094  -0.00007  -0.00045   0.00011  -0.00038   1.90056
   A17        1.93883  -0.00001  -0.00037   0.00020  -0.00018   1.93864
   A18        1.93338  -0.00005   0.00056  -0.00055  -0.00008   1.93331
   A19        1.91912   0.00002   0.00013   0.00000   0.00014   1.91926
   A20        1.92335   0.00000   0.00032  -0.00003   0.00036   1.92371
   A21        1.97543  -0.00005   0.00039  -0.00003   0.00035   1.97578
   A22        1.93846   0.00000   0.00035  -0.00029   0.00007   1.93853
   A23        1.80239   0.00002   0.00013   0.00002   0.00014   1.80254
   A24        1.90333   0.00001  -0.00031   0.00003  -0.00027   1.90306
   A25        1.89130   0.00002  -0.00048   0.00033  -0.00015   1.89115
   A26        1.95150  -0.00002  -0.00008  -0.00005  -0.00013   1.95137
   A27        2.24867   0.00000   0.00005   0.00005   0.00010   2.24877
   A28        1.84606   0.00002   0.00008   0.00000   0.00008   1.84614
   A29        2.18838  -0.00002  -0.00013  -0.00006  -0.00019   2.18819
   A30        1.92715   0.00000   0.00004  -0.00002   0.00002   1.92717
   A31        2.27695   0.00000  -0.00009   0.00000  -0.00009   2.27686
   A32        2.07907   0.00000   0.00004   0.00002   0.00007   2.07913
   A33        1.94633  -0.00003   0.00064   0.00055   0.00141   1.94775
   A34        1.92824  -0.00003  -0.00031  -0.00021  -0.00075   1.92749
   A35        1.83863   0.00005  -0.00044   0.00008  -0.00033   1.83830
   A36        2.91508  -0.00001  -0.00299  -0.00165  -0.00470   2.91038
   A37        1.91842   0.00006  -0.00023  -0.00012  -0.00040   1.91802
   A38        1.90236   0.00000  -0.00013  -0.00018  -0.00031   1.90206
   A39        0.99711   0.00003  -0.00409  -0.00081  -0.00493   0.99217
   A40        1.92846  -0.00005   0.00047  -0.00011   0.00040   1.92885
   A41        1.24256   0.00004   0.00223  -0.00172   0.00054   1.24310
   A42        1.49152  -0.00004   0.00226   0.00255   0.00482   1.49634
   A43        1.86448  -0.00007  -0.00019  -0.00007  -0.00025   1.86422
   A44        2.03983  -0.00010  -0.01637  -0.00554  -0.02190   2.01792
   A45        1.92830  -0.00002  -0.00062  -0.00012  -0.00066   1.92764
   A46        1.92144   0.00001   0.00073   0.00011   0.00082   1.92226
   A47        0.87447   0.00001  -0.00270   0.00048  -0.00216   0.87230
   A48        1.93108   0.00003  -0.00113   0.00000  -0.00130   1.92978
   A49        1.91992   0.00002   0.00035  -0.00004   0.00043   1.92035
   A50        1.06683   0.00002   0.00405   0.00043   0.00456   1.07139
   A51        2.31264   0.00008   0.01509   0.00543   0.02052   2.33316
   A52        1.89867   0.00003   0.00085   0.00012   0.00095   1.89962
   A53        1.97754  -0.00001   0.00005   0.00002   0.00007   1.97762
   A54        2.11168  -0.00001   0.00024  -0.00010   0.00015   2.11183
   A55        2.19388   0.00003  -0.00030   0.00008  -0.00022   2.19366
   A56        2.05087   0.00003   0.00025  -0.00003   0.00022   2.05109
   A57        2.24545  -0.00003  -0.00028   0.00002  -0.00026   2.24519
   A58        1.98685   0.00000   0.00004   0.00001   0.00004   1.98690
   A59        2.17143   0.00004   0.00021   0.00001   0.00023   2.17165
   A60        2.06294   0.00001   0.00041   0.00001   0.00042   2.06336
   A61        2.04787  -0.00005  -0.00059  -0.00004  -0.00063   2.04724
   A62        1.09860  -0.00003  -0.00341   0.00035  -0.00303   1.09557
   A63        1.27450  -0.00001  -0.00528  -0.00180  -0.00711   1.26739
    D1       -2.69101   0.00000   0.00054  -0.00146  -0.00096  -2.69197
    D2        1.51290   0.00004   0.00023  -0.00103  -0.00074   1.51216
    D3       -0.60866   0.00009   0.00037  -0.00119  -0.00083  -0.60949
    D4        1.48539  -0.00002   0.00064  -0.00092  -0.00028   1.48512
    D5       -0.66240  -0.00001   0.00049  -0.00072  -0.00023  -0.66263
    D6       -2.75673  -0.00001   0.00033  -0.00053  -0.00020  -2.75693
    D7       -1.03758   0.00003  -0.00411   0.00196  -0.00204  -1.03962
    D8        1.10144   0.00006  -0.00417   0.00203  -0.00210   1.09934
    D9       -3.09884   0.00002  -0.00403   0.00184  -0.00222  -3.10106
   D10       -0.55774   0.00003  -0.00961   0.01198   0.00225  -0.55548
   D11       -3.07490   0.00000  -0.01682  -0.00373  -0.02044  -3.09534
   D12       -2.14507  -0.00001  -0.01990  -0.00322  -0.02314  -2.16821
   D13       -0.97340  -0.00002  -0.01866  -0.00384  -0.02254  -0.99594
   D14        1.12408   0.00001  -0.01753  -0.00370  -0.02126   1.10282
   D15       -1.73771   0.00000   0.00157  -0.00064   0.00093  -1.73678
   D16        0.42938  -0.00002   0.00207  -0.00101   0.00106   0.43044
   D17        2.55742  -0.00002   0.00150  -0.00085   0.00065   2.55807
   D18        1.29441   0.00002  -0.00202   0.00017  -0.00185   1.29256
   D19       -2.82168   0.00000  -0.00152  -0.00020  -0.00172  -2.82340
   D20       -0.69364   0.00000  -0.00209  -0.00004  -0.00213  -0.69577
   D21       -0.07661   0.00002  -0.00251   0.00046  -0.00204  -0.07866
   D22        3.07786   0.00003  -0.00241   0.00046  -0.00196   3.07590
   D23       -3.12712   0.00000   0.00048  -0.00021   0.00026  -3.12686
   D24        0.02735   0.00001   0.00057  -0.00022   0.00035   0.02769
   D25       -3.08179  -0.00002   0.00229  -0.00019   0.00210  -3.07969
   D26        0.07267  -0.00002   0.00310  -0.00083   0.00227   0.07494
   D27       -0.03017   0.00000  -0.00067   0.00048  -0.00019  -0.03036
   D28        3.12428   0.00000   0.00015  -0.00016  -0.00001   3.12427
   D29       -0.00028   0.00000  -0.00007   0.00036   0.00029   0.00001
   D30       -3.13610  -0.00001   0.00106   0.00013   0.00119  -3.13491
   D31        0.01883   0.00000   0.00046  -0.00052  -0.00006   0.01877
   D32       -3.13634   0.00000  -0.00040   0.00016  -0.00024  -3.13658
   D33       -3.10327   0.00000   0.00146  -0.00020   0.00126  -3.10201
   D34        0.02312  -0.00001   0.00135  -0.00019   0.00116   0.02428
   D35       -0.04102   0.00001  -0.00082   0.00017  -0.00066  -0.04167
   D36        3.05241  -0.00001   0.00000  -0.00031  -0.00030   3.05211
   D37        3.11565   0.00000  -0.00029   0.00027  -0.00001   3.11564
   D38       -0.03018   0.00001   0.00002  -0.00002   0.00000  -0.03018
   D39        0.06044  -0.00002   0.00348  -0.00045   0.00303   0.06347
   D40       -3.08539  -0.00001   0.00378  -0.00074   0.00305  -3.08235
   D41        0.04800  -0.00001   0.00019  -0.00007   0.00011   0.04811
   D42       -3.04581   0.00001  -0.00066   0.00040  -0.00026  -3.04608
   D43        3.10052   0.00001  -0.00366   0.00067  -0.00299   3.09753
   D44        0.00671   0.00003  -0.00451   0.00114  -0.00337   0.00334
   D45        0.18114   0.00001  -0.00596  -0.00002  -0.00598   0.17516
   D46       -3.00518  -0.00001  -0.00517  -0.00046  -0.00563  -3.01081
   D47        2.55019   0.00004  -0.01036  -0.00021  -0.01057   2.53962
   D48       -0.63613   0.00002  -0.00957  -0.00065  -0.01022  -0.64635
   D49        1.24185   0.00003   0.00900  -0.00057   0.00829   1.25014
   D50       -0.90279   0.00005   0.00912  -0.00059   0.00856  -0.89424
   D51       -3.01874   0.00008   0.00875  -0.00027   0.00851  -3.01023
   D52       -1.77599   0.00004   0.00948   0.00278   0.01228  -1.76371
   D53       -2.98361  -0.00001   0.00863  -0.00057   0.00787  -2.97575
   D54        1.15493   0.00001   0.00875  -0.00059   0.00813   1.16306
   D55       -0.96102   0.00003   0.00839  -0.00027   0.00809  -0.95293
   D56        0.28173  -0.00001   0.00911   0.00278   0.01186   0.29359
   D57       -0.85344  -0.00003   0.00949  -0.00097   0.00837  -0.84507
   D58       -2.99808  -0.00001   0.00961  -0.00099   0.00863  -2.98945
   D59        1.16915   0.00002   0.00924  -0.00067   0.00859   1.17774
   D60        2.41190  -0.00003   0.00997   0.00238   0.01236   2.42426
   D61       -2.77810   0.00000  -0.02373  -0.00696  -0.03073  -2.80883
   D62        1.56313   0.00008  -0.00254   0.00020  -0.00233   1.56080
   D63        1.40537   0.00006  -0.02222  -0.00678  -0.02904   1.37633
   D64       -0.69291  -0.00001  -0.02278  -0.00690  -0.02966  -0.72257
   D65        1.48056  -0.00005  -0.02353  -0.00705  -0.03060   1.44996
   D66       -0.46140   0.00002  -0.00233   0.00011  -0.00220  -0.46360
   D67       -0.61916   0.00000  -0.02201  -0.00687  -0.02891  -0.64807
   D68       -2.71744  -0.00007  -0.02257  -0.00699  -0.02953  -2.74697
   D69       -0.64714  -0.00005  -0.02428  -0.00667  -0.03097  -0.67811
   D70       -2.58910   0.00003  -0.00308   0.00050  -0.00257  -2.59167
   D71       -2.74686   0.00000  -0.02276  -0.00648  -0.02928  -2.77614
   D72        1.43805  -0.00007  -0.02332  -0.00660  -0.02990   1.40814
   D73       -0.01776  -0.00001  -0.00033  -0.00008  -0.00041  -0.01817
   D74        3.11880   0.00000  -0.00131   0.00012  -0.00119   3.11760
   D75        3.13613   0.00000  -0.00024  -0.00009  -0.00033   3.13580
   D76       -0.01049   0.00001  -0.00123   0.00012  -0.00111  -0.01161
   D77        0.00159   0.00002  -0.00041  -0.00008  -0.00049   0.00110
   D78       -3.13518   0.00000  -0.00075   0.00024  -0.00051  -3.13569
   D79       -3.13380   0.00001   0.00080  -0.00033   0.00048  -3.13332
   D80        0.01261  -0.00001   0.00046   0.00000   0.00046   0.01307
   D81       -2.70288  -0.00001  -0.00276  -0.00054  -0.00340  -2.70628
   D82       -0.54761  -0.00003  -0.00233  -0.00007  -0.00239  -0.55001
   D83        1.55261  -0.00002  -0.00233  -0.00045  -0.00278   1.54983
   D84        0.20014  -0.00001  -0.00574  -0.00264  -0.00841   0.19173
   D85       -0.91688   0.00000  -0.00806  -0.01575  -0.02373  -0.94061
   D86       -0.38015  -0.00001  -0.01308  -0.00411  -0.01722  -0.39737
   D87       -2.65661  -0.00003  -0.01421  -0.00670  -0.02093  -2.67754
   D88        1.64639   0.00002  -0.01332  -0.00595  -0.01929   1.62711
   D89       -0.87802   0.00000  -0.00709  -0.00501  -0.01209  -0.89011
   D90        0.69211   0.00000   0.00498  -0.00023   0.00477   0.69689
   D91       -2.61817  -0.00003  -0.01577  -0.00767  -0.02342  -2.64160
   D92        2.10079  -0.00004  -0.01234  -0.00520  -0.01768   2.08312
   D93       -1.72157   0.00009   0.01177   0.00360   0.01533  -1.70624
   D94        0.33959   0.00001   0.01044   0.00344   0.01380   0.35339
   D95        0.20150  -0.00001  -0.00612  -0.00268  -0.00882   0.19269
   D96        2.45053   0.00007   0.01071   0.00346   0.01413   2.46466
         Item               Value     Threshold  Converged?
 Maximum Force            0.000171     0.000450     YES
 RMS     Force            0.000040     0.000300     YES
 Maximum Displacement     0.052049     0.001800     NO 
 RMS     Displacement     0.009190     0.001200     NO 
 Predicted change in Energy=-3.575983D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.394967    1.350220    0.279057
      2          8           0        2.546569   -0.408992    2.586095
      3          8           0        3.883379   -1.528634   -1.281537
      4          8           0       -3.996352   -0.612791    1.381161
      5          7           0        0.020168    1.403609    0.042908
      6          7           0       -1.765136    1.579846    1.497104
      7          7           0       -0.631928   -0.736281   -1.097362
      8          7           0       -2.755102   -1.606703   -0.250063
      9          7           0       -1.604751   -2.669339   -2.081338
     10          6           0        2.824433   -0.013437    0.200347
     11          6           0        1.294289    1.691874   -0.554973
     12          6           0       -0.801659    0.292146   -0.190126
     13          6           0       -1.913049    0.430378    0.715002
     14          6           0        3.492630   -0.319611    1.545089
     15          6           0        3.828176   -0.152012   -0.949269
     16          6           0       -0.609048    2.128742    1.090892
     17          6           0       -2.967072   -0.562682    0.693927
     18          6           0       -1.639785   -1.644286   -1.108926
     19          1           0        1.952022   -0.703217    0.039514
     20          1           0        1.361034    1.166183   -1.549319
     21          1           0        1.390333    2.813398   -0.665387
     22          1           0        4.259304    0.466654    1.778547
     23          1           0        3.972153   -1.333198    1.492105
     24          1           0        4.841083    0.216534   -0.635096
     25          1           0        3.483296    0.446131   -1.835288
     26          1           0       -0.163650    3.047748    1.487684
     27          1           0       -3.478189   -2.287402   -0.339824
     28          1           0        2.091212    0.441905    2.629439
     29          1           0        4.546749   -1.616874   -1.975984
     30          1           0       -0.747586   -2.731697   -2.589030
     31          1           0       -1.966389   -3.549911   -1.788350
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.905208   0.000000
     3  O    3.597030   4.242550   0.000000
     4  O    6.776209   6.656066   8.367728   0.000000
     5  N    2.387109   4.016967   5.027583   4.689267   0.000000
     6  N    4.340832   4.871568   7.020627   3.130403   2.309341
     7  N    3.925571   4.876250   4.587999   4.180630   2.510891
     8  N    5.962095   6.130744   6.718590   2.278037   4.104867
     9  N    6.142155   6.642858   5.662195   4.683807   4.872544
    10  C    1.431851   2.434228   2.369213   6.948140   3.145903
    11  C    1.422613   3.980974   4.195587   6.086951   1.436643
    12  C    3.399716   4.405636   5.143539   3.673407   1.401804
    13  C    4.426642   4.908536   6.436029   2.423246   2.266322
    14  C    2.365595   1.409508   3.099070   7.496511   4.157406
    15  C    2.412379   3.769264   1.417228   8.177191   4.231465
    16  C    3.207691   4.316671   6.259929   4.367389   1.421268
    17  C    5.708133   5.831309   7.194734   1.238636   3.635070
    18  C    5.212753   5.718801   5.527070   3.580213   3.656751
    19  H    2.114282   2.631564   2.481255   6.098470   2.858459
    20  H    2.108518   4.581301   3.700806   6.360350   2.095109
    21  H    2.010511   4.721527   5.044616   6.703992   2.089627
    22  H    2.550472   2.086229   3.672411   8.335405   4.675532
    23  H    3.340618   2.020708   2.781935   8.001773   5.020803
    24  H    2.846823   4.004016   2.093010   9.102380   5.010993
    25  H    2.544070   4.599708   2.089593   8.210480   4.054336
    26  H    3.299833   4.527786   6.707480   5.300990   2.196442
    27  H    6.936085   6.956086   7.460243   2.456543   5.099857
    28  H    2.538031   0.966051   4.731873   6.303096   3.450252
    29  H    4.303373   5.125647   0.964419   9.233806   5.804238
    30  H    5.896068   6.559599   4.960115   5.550374   4.961582
    31  H    6.878001   7.026232   6.209848   4.774224   5.642453
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657848   0.000000
     8  N    3.766526   2.446102   0.000000
     9  N    5.557566   2.377248   2.409579   0.000000
    10  C    5.028346   3.762045   5.820015   5.646023   0.000000
    11  C    3.685600   3.146495   5.231744   5.454760   2.412454
    12  C    2.330924   1.381863   2.724915   3.604447   3.659835
    13  C    1.398155   2.507394   2.406263   4.186026   4.785977
    14  C    5.590558   4.916110   6.626713   6.682476   1.532501
    15  C    6.345803   4.500648   6.778242   6.093867   1.532423
    16  C    1.342697   3.605181   4.511902   5.837470   4.143765
    17  C    2.584603   2.948177   1.423386   3.741125   5.838392
    18  C    4.147545   1.356607   1.408187   1.413346   4.929818
    19  H    4.599370   2.823185   4.801786   4.584133   1.123729
    20  H    4.384604   2.792048   5.130257   4.877515   2.567950
    21  H    4.019329   4.108085   6.074077   6.405923   3.285899
    22  H    6.132885   5.800177   7.590518   7.688973   2.186334
    23  H    6.434465   5.315939   6.954561   6.756969   2.174320
    24  H    7.074392   5.574531   7.821410   7.208928   2.194932
    25  H    6.319508   4.344847   6.756084   5.971173   2.188404
    26  H    2.172460   4.606584   5.603508   6.892008   4.467295
    27  H    4.611340   3.328819   0.997127   2.586217   6.722034
    28  H    4.177142   4.763681   5.997924   6.747696   2.577875
    29  H    7.881703   5.325985   7.503062   6.241773   3.205277
    30  H    6.026716   2.494021   3.281234   0.998183   5.284779
    31  H    6.095008   3.189791   2.600856   0.996008   6.278021
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546634   0.000000
    13  C    3.673040   1.439984   0.000000
    14  C    3.645413   4.671845   5.520226   0.000000
    15  C    3.158476   4.712637   6.005884   2.522400   0.000000
    16  C    2.553902   2.247486   2.173972   4.798384   5.390089
    17  C    4.980158   2.490241   1.448302   6.520070   7.003152
    18  C    4.477233   2.301395   2.775899   5.927920   5.670182
    19  H    2.553917   2.937046   4.084127   2.188009   2.191227
    20  H    1.126735   2.699738   4.048232   4.040624   2.860854
    21  H    1.131031   3.374524   4.300766   4.372826   3.849327
    22  H    3.967089   5.433182   6.263416   1.122722   2.830123
    23  H    4.529078   5.316101   6.192713   1.122545   2.715922
    24  H    3.842238   5.660764   6.891066   2.618966   1.122724
    25  H    2.825391   4.592505   5.968648   3.466034   1.123275
    26  H    2.852442   3.288684   3.241614   4.970995   5.666734
    27  H    6.217513   3.720254   3.308874   7.484478   7.636379
    28  H    3.512548   4.042410   4.438391   1.928651   4.022056
    29  H    4.852379   5.953076   7.291203   3.897693   1.927773
    30  H    5.279643   3.860219   4.719496   6.394414   5.502835
    31  H    6.295201   4.321148   4.702373   7.165720   6.769547
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600226   0.000000
    18  C    4.487467   2.486330   0.000000
    19  H    3.960362   4.964423   3.886592   0.000000
    20  H    3.431977   5.172392   4.134924   2.523552   0.000000
    21  H    2.747871   5.677379   5.408261   3.630284   1.869629
    22  H    5.190015   7.379462   6.898755   3.117112   4.468109
    23  H    5.756162   7.027349   6.193221   2.566676   4.723886
    24  H    6.028225   7.958691   6.759349   3.106077   3.721340
    25  H    5.304808   7.001562   5.580627   2.679679   2.259258
    26  H    1.095625   4.639443   5.562063   4.543457   3.884371
    27  H    5.457220   2.074738   2.094002   5.669279   6.066977
    28  H    3.536093   5.508325   5.678724   2.835206   4.303459
    29  H    7.072313   8.043461   6.247059   3.410221   4.251614
    30  H    6.097941   4.517582   2.041859   4.279236   4.552005
    31  H    6.509955   4.010810   2.049316   5.176746   5.776714
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.439709   0.000000
    23  H    5.339927   1.844985   0.000000
    24  H    4.318830   2.495335   2.771586   0.000000
    25  H    3.369438   3.696270   3.804803   1.826680   0.000000
    26  H    2.665615   5.129247   6.024747   6.129382   5.577703
    27  H    7.058800   8.481811   7.731369   8.692937   7.626983
    28  H    4.119599   2.329218   2.825325   4.274315   4.676719
    29  H    5.595349   4.303511   3.526793   2.290414   2.325234
    30  H    6.246533   7.373882   6.394326   6.613860   5.344818
    31  H    7.281506   8.222822   7.137331   7.864972   6.757930
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541389   0.000000
    28  H    3.630210   6.876326   0.000000
    29  H    7.479542   8.217436   5.610539   0.000000
    30  H    7.096659   3.565461   6.735202   5.445057   0.000000
    31  H    7.583625   2.444932   7.205247   6.796530   1.672138
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.284077   -1.054266   -0.669751
      2          8           0       -2.236626   -1.213662    2.230694
      3          8           0       -3.466146    2.251380    0.113856
      4          8           0        4.284906   -0.782687    0.970895
      5          7           0        0.070434   -1.124930   -1.056497
      6          7           0        1.834116   -2.342154   -0.195772
      7          7           0        0.940377    1.183182   -0.587038
      8          7           0        3.148130    1.125412    0.464581
      9          7           0        2.108044    3.208514   -0.155886
     10          6           0       -2.566724    0.060623    0.183085
     11          6           0       -1.230034   -0.855230   -1.604206
     12          6           0        1.004453   -0.197143   -0.574966
     13          6           0        2.099354   -0.976351   -0.057686
     14          6           0       -3.191972   -0.530877    1.451057
     15          6           0       -3.555762    0.990767   -0.527517
     16          6           0        0.624290   -2.403198   -0.774935
     17          6           0        3.252734   -0.293871    0.491418
     18          6           0        2.038867    1.798780   -0.082321
     19          1           0       -1.626819    0.618894    0.443235
     20          1           0       -1.245515    0.193887   -2.014872
     21          1           0       -1.445150   -1.623451   -2.405949
     22          1           0       -4.036624   -1.217478    1.176015
     23          1           0       -3.561433    0.306628    2.100819
     24          1           0       -4.600503    0.586385   -0.453345
     25          1           0       -3.280725    1.088333   -1.612221
     26          1           0        0.085812   -3.321215   -1.035091
     27          1           0        3.938945    1.642160    0.783716
     28          1           0       -1.873971   -1.920091    1.680518
     29          1           0       -4.119829    2.821092   -0.308316
     30          1           0        1.259841    3.652212   -0.438824
     31          1           0        2.562573    3.655349    0.609472
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6043761      0.2712529      0.2245729
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.2935570155 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144031463246     A.U. after   13 cycles
             Convg  =    0.3461D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000122920   -0.000102752   -0.000208890
      2        8          -0.000009062    0.000299206   -0.000190440
      3        8          -0.000023130    0.000056423    0.000129847
      4        8           0.000011584    0.000030472   -0.000027865
      5        7           0.000052798   -0.000157677    0.000128574
      6        7          -0.000002852   -0.000006901   -0.000054883
      7        7          -0.000044513    0.000036534   -0.000010519
      8        7          -0.000025779    0.000109606   -0.000091344
      9        7           0.000093486    0.000028142    0.000066339
     10        6          -0.000240366    0.000137588    0.000365710
     11        6          -0.000087097    0.000065454   -0.000082144
     12        6           0.000033981    0.000023742   -0.000035402
     13        6          -0.000040972    0.000039511   -0.000034078
     14        6           0.000097215    0.000153023   -0.000064816
     15        6           0.000235005    0.000289207    0.000252737
     16        6          -0.000029590    0.000039826    0.000047671
     17        6           0.000011889   -0.000095422    0.000038972
     18        6           0.000043674   -0.000122300    0.000009247
     19        1           0.000012844   -0.000011638   -0.000097198
     20        1          -0.000005635    0.000041346    0.000027551
     21        1          -0.000005484   -0.000027282   -0.000019220
     22        1          -0.000043465   -0.000308573   -0.000066209
     23        1           0.000231454   -0.000166447   -0.000123392
     24        1          -0.000300017   -0.000130060   -0.000044745
     25        1          -0.000027242   -0.000117935    0.000016300
     26        1           0.000035175   -0.000022104   -0.000011469
     27        1           0.000048034   -0.000045208    0.000067215
     28        1          -0.000062011   -0.000131185   -0.000000862
     29        1           0.000020406    0.000022983    0.000023881
     30        1          -0.000035645    0.000007655    0.000027674
     31        1          -0.000067607    0.000064766   -0.000038243
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000365710 RMS     0.000113250

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000254987 RMS     0.000057506
 Search for a local minimum.
 Step number  43 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43
 DE= -8.55D-06 DEPred=-3.58D-06 R= 2.39D+00
 SS=  1.41D+00  RLast= 1.28D-01 DXNew= 3.5676D+00 3.8293D-01
 Trust test= 2.39D+00 RLast= 1.28D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00033   0.00035   0.00334   0.00361   0.00486
     Eigenvalues ---    0.00711   0.00819   0.01290   0.01490   0.01626
     Eigenvalues ---    0.01725   0.01885   0.01932   0.02043   0.02239
     Eigenvalues ---    0.02290   0.02409   0.02464   0.03209   0.03405
     Eigenvalues ---    0.03497   0.03832   0.03981   0.04248   0.04649
     Eigenvalues ---    0.05129   0.05489   0.06110   0.06501   0.07384
     Eigenvalues ---    0.07664   0.07863   0.08064   0.10067   0.11127
     Eigenvalues ---    0.11884   0.12480   0.14529   0.15140   0.15910
     Eigenvalues ---    0.16013   0.16298   0.16401   0.17466   0.20141
     Eigenvalues ---    0.21052   0.23539   0.24219   0.24500   0.25011
     Eigenvalues ---    0.25111   0.25510   0.25918   0.26407   0.26649
     Eigenvalues ---    0.28968   0.29968   0.31164   0.32689   0.34101
     Eigenvalues ---    0.34279   0.34824   0.35171   0.35872   0.37683
     Eigenvalues ---    0.40386   0.41407   0.43388   0.43565   0.44114
     Eigenvalues ---    0.44842   0.45284   0.45459   0.46558   0.46848
     Eigenvalues ---    0.49385   0.51019   0.52111   0.53042   0.53154
     Eigenvalues ---    0.53442   0.57563   0.58656   0.62183   0.67773
     Eigenvalues ---    0.87723   0.984671000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-1.21706372D-06.
 DIIS coeffs:      1.85710     -0.64860     -0.61629      0.18826      0.21952
 Iteration  1 RMS(Cart)=  0.01003656 RMS(Int)=  0.00016158
 Iteration  2 RMS(Cart)=  0.00015186 RMS(Int)=  0.00004319
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00004319
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70581  -0.00013   0.00030  -0.00037  -0.00007   2.70574
    R2        2.68835   0.00001  -0.00040   0.00016  -0.00023   2.68811
    R3        2.66358  -0.00010  -0.00014   0.00011  -0.00003   2.66355
    R4        1.82557  -0.00009   0.00004  -0.00006  -0.00003   1.82555
    R5        2.67817  -0.00011   0.00021  -0.00017   0.00004   2.67821
    R6        1.82249  -0.00001   0.00000   0.00000   0.00000   1.82249
    R7        2.34068  -0.00003   0.00003  -0.00002   0.00001   2.34070
    R8        2.71486  -0.00003   0.00001  -0.00011  -0.00010   2.71476
    R9        2.64902  -0.00007   0.00008  -0.00009  -0.00001   2.64902
   R10        2.68581   0.00000  -0.00005  -0.00005  -0.00010   2.68570
   R11        2.64213  -0.00001   0.00008  -0.00007   0.00002   2.64215
   R12        2.53733  -0.00001   0.00008   0.00000   0.00007   2.53740
   R13        2.61134  -0.00004   0.00024  -0.00006   0.00018   2.61152
   R14        2.56362  -0.00003  -0.00023   0.00002  -0.00021   2.56340
   R15        2.68981  -0.00004  -0.00020   0.00008  -0.00012   2.68969
   R16        2.66109  -0.00003   0.00002  -0.00001   0.00001   2.66110
   R17        1.88430  -0.00001  -0.00003   0.00004   0.00000   1.88430
   R18        2.67084  -0.00011   0.00031   0.00019   0.00049   2.67133
   R19        1.88629  -0.00005   0.00003   0.00003   0.00006   1.88635
   R20        1.88218  -0.00004   0.00007   0.00006   0.00013   1.88231
   R21        2.89601  -0.00009  -0.00042   0.00009  -0.00023   2.89578
   R22        2.89586  -0.00006   0.00029  -0.00011   0.00016   2.89602
   R23        2.12354   0.00001  -0.00018  -0.00003  -0.00021   2.12333
   R24        2.12922  -0.00004   0.00015  -0.00007   0.00008   2.12930
   R25        2.13734  -0.00003   0.00016  -0.00012   0.00004   2.13738
   R26        2.72118  -0.00001  -0.00020   0.00011  -0.00009   2.72109
   R27        2.73689  -0.00001   0.00023  -0.00003   0.00020   2.73709
   R28        2.12164  -0.00012   0.00027  -0.00028   0.00009   2.12173
   R29        2.12130   0.00025   0.00013   0.00012   0.00025   2.12155
   R30        4.94913  -0.00018   0.01045   0.00484   0.01528   4.96440
   R31        5.34816  -0.00019   0.00581   0.00102   0.00672   5.35488
   R32        2.12164  -0.00020   0.00044  -0.00030   0.00021   2.12185
   R33        2.12268  -0.00007  -0.00028  -0.00002  -0.00030   2.12238
   R34        2.07043  -0.00001   0.00006  -0.00001   0.00004   2.07048
    A1        2.01369  -0.00002  -0.00023   0.00013  -0.00011   2.01358
    A2        1.86885   0.00014  -0.00007   0.00036   0.00028   1.86913
    A3        1.85927  -0.00005   0.00002  -0.00024  -0.00022   1.85904
    A4        2.22667  -0.00004  -0.00007  -0.00006  -0.00012   2.22655
    A5        2.21070   0.00001   0.00015  -0.00001   0.00015   2.21085
    A6        1.84166   0.00003  -0.00005   0.00008   0.00004   1.84169
    A7        1.83169   0.00000  -0.00005   0.00003  -0.00002   1.83167
    A8        1.99597  -0.00001  -0.00004   0.00004   0.00001   1.99597
    A9        2.14363   0.00002  -0.00015   0.00008  -0.00007   2.14356
   A10        2.04028  -0.00001   0.00028  -0.00011   0.00017   2.04045
   A11        2.09581   0.00000  -0.00028   0.00010  -0.00018   2.09563
   A12        2.00042   0.00000  -0.00048  -0.00005  -0.00053   1.99989
   A13        2.01509   0.00001  -0.00069  -0.00012  -0.00081   2.01427
   A14        1.98906   0.00003  -0.00047  -0.00013  -0.00060   1.98847
   A15        1.84711   0.00013   0.00044   0.00035   0.00082   1.84794
   A16        1.90056  -0.00009  -0.00062   0.00016  -0.00045   1.90011
   A17        1.93864  -0.00001  -0.00004   0.00021   0.00015   1.93880
   A18        1.93331  -0.00008  -0.00061  -0.00043  -0.00115   1.93216
   A19        1.91926   0.00003   0.00052  -0.00024   0.00032   1.91958
   A20        1.92371   0.00002   0.00028  -0.00004   0.00030   1.92401
   A21        1.97578  -0.00011   0.00021  -0.00006   0.00015   1.97593
   A22        1.93853   0.00004   0.00001   0.00020   0.00022   1.93874
   A23        1.80254   0.00004   0.00017  -0.00011   0.00005   1.80259
   A24        1.90306   0.00001  -0.00015  -0.00003  -0.00017   1.90289
   A25        1.89115   0.00004  -0.00005  -0.00002  -0.00007   1.89108
   A26        1.95137  -0.00002  -0.00019   0.00001  -0.00018   1.95119
   A27        2.24877  -0.00001   0.00007   0.00003   0.00010   2.24888
   A28        1.84614   0.00000   0.00006  -0.00006   0.00000   1.84614
   A29        2.18819   0.00001  -0.00014   0.00003  -0.00010   2.18809
   A30        1.92717   0.00000   0.00001  -0.00001   0.00001   1.92718
   A31        2.27686   0.00001  -0.00008   0.00005  -0.00003   2.27683
   A32        2.07913  -0.00001   0.00006  -0.00004   0.00002   2.07915
   A33        1.94775  -0.00014   0.00134  -0.00067   0.00070   1.94845
   A34        1.92749  -0.00003  -0.00065   0.00063  -0.00004   1.92745
   A35        1.83830   0.00015  -0.00003   0.00019   0.00016   1.83846
   A36        2.91038  -0.00013  -0.00216  -0.00232  -0.00450   2.90589
   A37        1.91802   0.00009  -0.00039   0.00032  -0.00009   1.91793
   A38        1.90206   0.00000  -0.00014  -0.00043  -0.00057   1.90148
   A39        0.99217   0.00002  -0.00339  -0.00140  -0.00488   0.98729
   A40        1.92885  -0.00007  -0.00010  -0.00007  -0.00016   1.92870
   A41        1.24310   0.00007   0.00142   0.00000   0.00151   1.24461
   A42        1.49634  -0.00005   0.00165   0.00159   0.00323   1.49957
   A43        1.86422  -0.00008  -0.00032  -0.00005  -0.00038   1.86385
   A44        2.01792  -0.00011  -0.01673  -0.00673  -0.02344   1.99449
   A45        1.92764  -0.00003  -0.00059  -0.00026  -0.00075   1.92689
   A46        1.92226   0.00003   0.00054   0.00032   0.00083   1.92309
   A47        0.87230   0.00004  -0.00194  -0.00019  -0.00206   0.87025
   A48        1.92978   0.00009  -0.00140   0.00015  -0.00147   1.92832
   A49        1.92035  -0.00001   0.00042  -0.00002   0.00060   1.92095
   A50        1.07139   0.00006   0.00340   0.00161   0.00515   1.07653
   A51        2.33316   0.00008   0.01569   0.00628   0.02195   2.35511
   A52        1.89962  -0.00001   0.00131  -0.00013   0.00113   1.90075
   A53        1.97762  -0.00003   0.00002  -0.00004  -0.00002   1.97759
   A54        2.11183  -0.00002   0.00004  -0.00001   0.00004   2.11187
   A55        2.19366   0.00005  -0.00006   0.00005  -0.00002   2.19364
   A56        2.05109   0.00002   0.00021  -0.00004   0.00018   2.05127
   A57        2.24519  -0.00001  -0.00025   0.00006  -0.00019   2.24500
   A58        1.98690  -0.00001   0.00004  -0.00002   0.00001   1.98691
   A59        2.17165   0.00000   0.00021  -0.00008   0.00013   2.17179
   A60        2.06336   0.00001   0.00027   0.00003   0.00030   2.06366
   A61        2.04724  -0.00001  -0.00048   0.00003  -0.00045   2.04679
   A62        1.09557  -0.00004  -0.00303  -0.00079  -0.00383   1.09174
   A63        1.26739  -0.00003  -0.00505  -0.00241  -0.00751   1.25988
    D1       -2.69197  -0.00002   0.00117  -0.00018   0.00094  -2.69103
    D2        1.51216   0.00005   0.00196   0.00005   0.00207   1.51424
    D3       -0.60949   0.00009   0.00204  -0.00014   0.00190  -0.60759
    D4        1.48512  -0.00004  -0.00130  -0.00079  -0.00208   1.48303
    D5       -0.66263  -0.00001  -0.00127  -0.00087  -0.00214  -0.66477
    D6       -2.75693  -0.00002  -0.00115  -0.00091  -0.00206  -2.75899
    D7       -1.03962   0.00006   0.00000  -0.00095  -0.00094  -1.04056
    D8        1.09934   0.00006  -0.00003  -0.00056  -0.00060   1.09874
    D9       -3.10106   0.00005  -0.00051  -0.00020  -0.00071  -3.10177
   D10       -0.55548  -0.00002  -0.00215  -0.00159  -0.00375  -0.55924
   D11       -3.09534  -0.00001  -0.01449  -0.00460  -0.01894  -3.11428
   D12       -2.16821   0.00000  -0.01699  -0.00496  -0.02199  -2.19020
   D13       -0.99594   0.00003  -0.01671  -0.00461  -0.02136  -1.01730
   D14        1.10282   0.00002  -0.01510  -0.00473  -0.01989   1.08293
   D15       -1.73678   0.00000  -0.00157   0.00064  -0.00093  -1.73772
   D16        0.43044  -0.00002  -0.00152   0.00085  -0.00067   0.42977
   D17        2.55807  -0.00001  -0.00187   0.00082  -0.00104   2.55703
   D18        1.29256   0.00002  -0.00084   0.00076  -0.00008   1.29248
   D19       -2.82340   0.00001  -0.00079   0.00097   0.00018  -2.82322
   D20       -0.69577   0.00001  -0.00113   0.00094  -0.00019  -0.69597
   D21       -0.07866   0.00003   0.00084   0.00010   0.00094  -0.07772
   D22        3.07590   0.00003   0.00069  -0.00002   0.00067   3.07657
   D23       -3.12686   0.00001   0.00022   0.00000   0.00022  -3.12664
   D24        0.02769   0.00001   0.00007  -0.00011  -0.00005   0.02765
   D25       -3.07969  -0.00003  -0.00047  -0.00007  -0.00054  -3.08023
   D26        0.07494  -0.00003  -0.00062  -0.00014  -0.00075   0.07419
   D27       -0.03036  -0.00002   0.00012   0.00002   0.00015  -0.03021
   D28        3.12427  -0.00001  -0.00002  -0.00004  -0.00006   3.12420
   D29        0.00001  -0.00001   0.00030  -0.00015   0.00015   0.00015
   D30       -3.13491  -0.00002   0.00074  -0.00029   0.00046  -3.13445
   D31        0.01877   0.00002  -0.00026   0.00008  -0.00018   0.01859
   D32       -3.13658   0.00001  -0.00011   0.00015   0.00004  -3.13654
   D33       -3.10201  -0.00001   0.00059  -0.00029   0.00030  -3.10172
   D34        0.02428  -0.00001   0.00077  -0.00015   0.00061   0.02490
   D35       -0.04167   0.00001  -0.00038   0.00021  -0.00017  -0.04184
   D36        3.05211  -0.00002  -0.00018  -0.00039  -0.00057   3.05154
   D37        3.11564   0.00000  -0.00013   0.00022   0.00009   3.11572
   D38       -0.03018   0.00001   0.00006   0.00027   0.00033  -0.02985
   D39        0.06347  -0.00004   0.00172  -0.00063   0.00109   0.06456
   D40       -3.08235  -0.00003   0.00191  -0.00058   0.00133  -3.08102
   D41        0.04811  -0.00001  -0.00001  -0.00029  -0.00030   0.04781
   D42       -3.04608   0.00002  -0.00023   0.00030   0.00007  -3.04601
   D43        3.09753   0.00003  -0.00189   0.00058  -0.00132   3.09621
   D44        0.00334   0.00006  -0.00211   0.00116  -0.00094   0.00240
   D45        0.17516   0.00002  -0.00366  -0.00041  -0.00407   0.17109
   D46       -3.01081   0.00000  -0.00346  -0.00097  -0.00442  -3.01523
   D47        2.53962   0.00008  -0.00572  -0.00082  -0.00655   2.53307
   D48       -0.64635   0.00006  -0.00552  -0.00138  -0.00690  -0.65325
   D49        1.25014   0.00000   0.00893   0.00199   0.01092   1.26106
   D50       -0.89424   0.00007   0.00911   0.00142   0.01056  -0.88368
   D51       -3.01023   0.00010   0.00957   0.00158   0.01117  -2.99906
   D52       -1.76371   0.00005   0.00992   0.00322   0.01309  -1.75062
   D53       -2.97575  -0.00007   0.00813   0.00217   0.01027  -2.96548
   D54        1.16306   0.00000   0.00832   0.00159   0.00990   1.17296
   D55       -0.95293   0.00002   0.00878   0.00175   0.01051  -0.94242
   D56        0.29359  -0.00003   0.00913   0.00339   0.01243   0.30602
   D57       -0.84507  -0.00009   0.00843   0.00166   0.01009  -0.83499
   D58       -2.98945  -0.00001   0.00862   0.00109   0.00972  -2.97972
   D59        1.17774   0.00001   0.00908   0.00125   0.01033   1.18808
   D60        2.42426  -0.00004   0.00943   0.00289   0.01225   2.43652
   D61       -2.80883   0.00002  -0.02400  -0.00868  -0.03272  -2.84155
   D62        1.56080   0.00011  -0.00239   0.00007  -0.00231   1.55848
   D63        1.37633   0.00005  -0.02230  -0.00842  -0.03076   1.34557
   D64       -0.72257   0.00001  -0.02331  -0.00834  -0.03162  -0.75419
   D65        1.44996  -0.00005  -0.02382  -0.00896  -0.03280   1.41716
   D66       -0.46360   0.00004  -0.00222  -0.00021  -0.00239  -0.46599
   D67       -0.64807  -0.00002  -0.02213  -0.00870  -0.03084  -0.67890
   D68       -2.74697  -0.00005  -0.02314  -0.00861  -0.03170  -2.77867
   D69       -0.67811  -0.00004  -0.02426  -0.00834  -0.03263  -0.71074
   D70       -2.59167   0.00005  -0.00266   0.00041  -0.00222  -2.59389
   D71       -2.77614  -0.00001  -0.02257  -0.00808  -0.03067  -2.80681
   D72        1.40814  -0.00005  -0.02358  -0.00799  -0.03153   1.37662
   D73       -0.01817   0.00000  -0.00023   0.00017  -0.00006  -0.01823
   D74        3.11760   0.00001  -0.00062   0.00029  -0.00033   3.11728
   D75        3.13580   0.00000  -0.00038   0.00006  -0.00032   3.13549
   D76       -0.01161   0.00001  -0.00076   0.00018  -0.00059  -0.01219
   D77        0.00110   0.00002   0.00004  -0.00001   0.00003   0.00113
   D78       -3.13569   0.00000  -0.00017  -0.00007  -0.00025  -3.13594
   D79       -3.13332   0.00000   0.00052  -0.00016   0.00036  -3.13296
   D80        0.01307  -0.00001   0.00030  -0.00022   0.00009   0.01315
   D81       -2.70628   0.00010  -0.00369  -0.00044  -0.00414  -2.71042
   D82       -0.55001  -0.00004  -0.00271  -0.00063  -0.00335  -0.55335
   D83        1.54983  -0.00003  -0.00321  -0.00101  -0.00422   1.54562
   D84        0.19173  -0.00003  -0.00580  -0.00286  -0.00869   0.18304
   D85       -0.94061   0.00005  -0.01193  -0.00512  -0.01704  -0.95765
   D86       -0.39737  -0.00001  -0.01334  -0.00514  -0.01852  -0.41589
   D87       -2.67754  -0.00005  -0.01454  -0.00705  -0.02156  -2.69910
   D88        1.62711   0.00001  -0.01343  -0.00633  -0.01976   1.60735
   D89       -0.89011  -0.00001  -0.00759  -0.00448  -0.01207  -0.90218
   D90        0.69689  -0.00001   0.00496   0.00096   0.00595   0.70284
   D91       -2.64160  -0.00006  -0.01606  -0.00793  -0.02395  -2.66555
   D92        2.08312  -0.00005  -0.01248  -0.00578  -0.01850   2.06462
   D93       -1.70624   0.00008   0.01229   0.00436   0.01660  -1.68964
   D94        0.35339   0.00002   0.01066   0.00423   0.01476   0.36814
   D95        0.19269  -0.00003  -0.00612  -0.00298  -0.00909   0.18359
   D96        2.46466   0.00006   0.01115   0.00420   0.01531   2.47997
         Item               Value     Threshold  Converged?
 Maximum Force            0.000255     0.000450     YES
 RMS     Force            0.000058     0.000300     YES
 Maximum Displacement     0.056384     0.001800     NO 
 RMS     Displacement     0.010049     0.001200     NO 
 Predicted change in Energy=-3.444051D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.395392    1.351317    0.276211
      2          8           0        2.547314   -0.421654    2.582550
      3          8           0        3.913216   -1.534657   -1.253584
      4          8           0       -3.995905   -0.611515    1.383367
      5          7           0        0.020279    1.404328    0.043455
      6          7           0       -1.763560    1.579813    1.499490
      7          7           0       -0.633386   -0.734756   -1.097744
      8          7           0       -2.756472   -1.604712   -0.249773
      9          7           0       -1.608470   -2.666508   -2.082879
     10          6           0        2.823209   -0.012868    0.198332
     11          6           0        1.293507    1.692964   -0.556015
     12          6           0       -0.802047    0.293266   -0.189705
     13          6           0       -1.912523    0.431049    0.716537
     14          6           0        3.492727   -0.319671    1.542137
     15          6           0        3.826750   -0.152695   -0.951426
     16          6           0       -0.607746    2.128821    1.092521
     17          6           0       -2.967113   -0.561559    0.695378
     18          6           0       -1.641673   -1.642113   -1.109329
     19          1           0        1.950143   -0.701786    0.038142
     20          1           0        1.358721    1.167723   -1.550750
     21          1           0        1.389116    2.814560   -0.666285
     22          1           0        4.253063    0.471620    1.779550
     23          1           0        3.980610   -1.329140    1.484270
     24          1           0        4.831569    0.244938   -0.646495
     25          1           0        3.466471    0.418413   -1.848878
     26          1           0       -0.161715    3.047390    1.489678
     27          1           0       -3.480389   -2.284397   -0.340540
     28          1           0        2.085379    0.425426    2.630500
     29          1           0        4.563917   -1.620605   -1.960199
     30          1           0       -0.753025   -2.726292   -2.593829
     31          1           0       -1.965258   -3.548400   -1.787688
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.913023   0.000000
     3  O    3.601793   4.221420   0.000000
     4  O    6.776960   6.654908   8.388081   0.000000
     5  N    2.387079   4.020835   5.047266   4.689214   0.000000
     6  N    4.341141   4.874682   7.035988   3.130298   2.309311
     7  N    3.925933   4.874366   4.619060   4.180626   2.511034
     8  N    5.962924   6.127954   6.745167   2.278109   4.104954
     9  N    6.143218   6.638986   5.697177   4.683770   4.872969
    10  C    1.431816   2.434690   2.368969   6.947158   3.144654
    11  C    1.422489   3.986757   4.215093   6.086847   1.436588
    12  C    3.400024   4.406215   5.167866   3.673407   1.401799
    13  C    4.427066   4.909099   6.456362   2.423238   2.266283
    14  C    2.366202   1.409491   3.077183   7.495999   4.156454
    15  C    2.412039   3.768060   1.417249   8.176534   4.231232
    16  C    3.207758   4.321980   6.274103   4.367340   1.421213
    17  C    5.708876   5.830086   7.216945   1.238643   3.635138
    18  C    5.213275   5.715514   5.557800   3.580234   3.656747
    19  H    2.114275   2.628517   2.493168   6.096988   2.856592
    20  H    2.108597   4.585089   3.730497   6.359776   2.094970
    21  H    2.010464   4.729632   5.062774   6.703545   2.089545
    22  H    2.546534   2.086223   3.652471   8.329203   4.669093
    23  H    3.340236   2.020912   2.746384   8.009368   5.023148
    24  H    2.830269   4.011096   2.092579   9.098250   4.996872
    25  H    2.556076   4.603054   2.090080   8.197269   4.053294
    26  H    3.299691   4.535138   6.717567   5.300934   2.196437
    27  H    6.937118   6.953234   7.487399   2.456857   5.099885
    28  H    2.548737   0.966037   4.719007   6.293855   3.451911
    29  H    4.305387   5.112801   0.964419   9.244904   5.814593
    30  H    5.897165   6.557323   4.999005   5.550372   4.961379
    31  H    6.876204   7.017038   6.236737   4.775396   5.641361
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657888   0.000000
     8  N    3.766562   2.446093   0.000000
     9  N    5.557756   2.377593   2.409480   0.000000
    10  C    5.026738   3.761514   5.819588   5.646725   0.000000
    11  C    3.685589   3.146460   5.231709   5.455069   2.412239
    12  C    2.330899   1.381959   2.725015   3.604814   3.658794
    13  C    1.398165   2.507370   2.406309   4.186172   4.784638
    14  C    5.589133   4.915900   6.626821   6.683606   1.532381
    15  C    6.345087   4.500335   6.777866   6.094346   1.532510
    16  C    1.342736   3.605272   4.511989   5.837790   4.142205
    17  C    2.584688   2.948146   1.423323   3.741047   5.837461
    18  C    4.147481   1.356493   1.408194   1.413607   4.929461
    19  H    4.597045   2.822400   4.801082   4.585039   1.123617
    20  H    4.384338   2.791618   5.129693   4.877367   2.568621
    21  H    4.019272   4.107835   6.073659   6.405807   3.286113
    22  H    6.124237   5.797546   7.587021   7.689198   2.186197
    23  H    6.438768   5.320625   6.962120   6.763943   2.173887
    24  H    7.062781   5.570382   7.820291   7.212060   2.194016
    25  H    6.317724   4.324676   6.736110   5.943611   2.188803
    26  H    2.172507   4.606718   5.603615   6.892379   4.465706
    27  H    4.611435   3.328689   0.997129   2.585698   6.722022
    28  H    4.174461   4.757889   5.988401   6.739474   2.579135
    29  H    7.889809   5.342332   7.517573   6.261575   3.205329
    30  H    6.026523   2.493752   3.281209   0.998213   5.286614
    31  H    6.094652   3.188495   2.601754   0.996076   6.274845
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546504   0.000000
    13  C    3.672935   1.439936   0.000000
    14  C    3.645478   4.671194   5.519232   0.000000
    15  C    3.159134   4.712203   6.005173   2.521370   0.000000
    16  C    2.553900   2.247469   2.173992   4.796993   5.389600
    17  C    4.980135   2.490304   1.448406   6.519590   7.002550
    18  C    4.477072   2.301385   2.775815   5.928000   5.669827
    19  H    2.553237   2.935403   4.082122   2.188054   2.191438
    20  H    1.126778   2.699266   4.047755   4.041321   2.862492
    21  H    1.131051   3.374202   4.300481   4.373294   3.850709
    22  H    3.963019   5.428067   6.256684   1.122772   2.833680
    23  H    4.529503   5.320546   6.198121   1.122678   2.709301
    24  H    3.823983   5.652311   6.882970   2.627049   1.122834
    25  H    2.831563   4.581349   5.959454   3.470510   1.123114
    26  H    2.852543   3.288700   3.241654   4.969386   5.666337
    27  H    6.217388   3.720298   3.308967   7.485250   7.636204
    28  H    3.519601   4.038348   4.432438   1.928817   4.024523
    29  H    4.862824   5.965829   7.301950   3.886674   1.927641
    30  H    5.279280   3.860045   4.719296   6.397222   5.504110
    31  H    6.293525   4.320302   4.702120   7.162543   6.765907
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600345   0.000000
    18  C    4.487437   2.486234   0.000000
    19  H    3.958137   4.962966   3.886134   0.000000
    20  H    3.431849   5.171881   4.134295   2.523771   0.000000
    21  H    2.747925   5.677062   5.407763   3.629828   1.869565
    22  H    5.181292   7.373862   6.896477   3.116541   4.466842
    23  H    5.758817   7.034373   6.199579   2.570537   4.724402
    24  H    6.013264   7.954276   6.758553   3.109281   3.705386
    25  H    5.308161   6.987460   5.557502   2.667385   2.256758
    26  H    1.095649   4.639578   5.562064   4.541280   3.884466
    27  H    5.457311   2.074789   2.093906   5.669103   6.066196
    28  H    3.538341   5.499683   5.670269   2.830056   4.308352
    29  H    7.079788   8.055438   6.263688   3.416052   4.267986
    30  H    6.097738   4.517426   2.041783   4.281706   4.550916
    31  H    6.509169   4.011302   2.049099   5.173705   5.774668
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.435500   0.000000
    23  H    5.339567   1.845036   0.000000
    24  H    4.295792   2.504346   2.782447   0.000000
    25  H    3.384590   3.713091   3.798441   1.827378   0.000000
    26  H    2.665982   5.119461   6.026019   6.111453   5.587594
    27  H    7.058155   8.479192   7.740088   8.693664   7.605204
    28  H    4.130560   2.329185   2.825641   4.279350   4.687461
    29  H    5.605735   4.296482   3.505648   2.297326   2.318269
    30  H    6.245417   7.376585   6.402361   6.618762   5.314910
    31  H    7.279878   8.219079   7.140321   7.866930   6.726294
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541502   0.000000
    28  H    3.636702   6.866440   0.000000
    29  H    7.484880   8.232544   5.603920   0.000000
    30  H    7.096483   3.565262   6.729300   5.467532   0.000000
    31  H    7.582766   2.446949   7.191616   6.810013   1.671895
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.281466   -1.056983   -0.673724
      2          8           0       -2.235565   -1.199123    2.235467
      3          8           0       -3.496613    2.236597    0.131668
      4          8           0        4.285552   -0.777377    0.976511
      5          7           0        0.073875   -1.127604   -1.055200
      6          7           0        1.836795   -2.341352   -0.188109
      7          7           0        0.942064    1.182436   -0.591244
      8          7           0        3.148715    1.128816    0.462884
      9          7           0        2.108988    3.209688   -0.165235
     10          6           0       -2.564589    0.059152    0.177263
     11          6           0       -1.225534   -0.859971   -1.606283
     12          6           0        1.006762   -0.197913   -0.575159
     13          6           0        2.101229   -0.974996   -0.053908
     14          6           0       -3.191630   -0.529156    1.445689
     15          6           0       -3.553707    0.987588   -0.535647
     16          6           0        0.627871   -2.404718   -0.768994
     17          6           0        3.253765   -0.290274    0.494448
     18          6           0        2.039680    1.799936   -0.087252
     19          1           0       -1.625044    0.617992    0.437008
     20          1           0       -1.240390    0.188026   -2.019940
     21          1           0       -1.438514   -1.630371   -2.406533
     22          1           0       -4.029391   -1.224221    1.170626
     23          1           0       -3.571502    0.310004    2.087495
     24          1           0       -4.593083    0.565470   -0.487989
     25          1           0       -3.259634    1.109838   -1.612662
     26          1           0        0.090166   -3.323800   -1.027078
     27          1           0        3.939311    1.647025    0.780194
     28          1           0       -1.864559   -1.906912    1.692680
     29          1           0       -4.138263    2.809797   -0.304029
     30          1           0        1.261959    3.651787   -0.454232
     31          1           0        2.557553    3.658671    0.602470
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6049320      0.2706956      0.2243850
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.1990872230 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144038706156     A.U. after   13 cycles
             Convg  =    0.3146D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000136265   -0.000147810   -0.000191792
      2        8          -0.000073323    0.000296981   -0.000227021
      3        8          -0.000057477    0.000085820    0.000053947
      4        8           0.000046269    0.000018807   -0.000049574
      5        7          -0.000013208   -0.000193331    0.000136940
      6        7          -0.000001346   -0.000017050   -0.000090786
      7        7          -0.000025755    0.000091946    0.000006551
      8        7           0.000026947    0.000110384   -0.000118188
      9        7           0.000128143    0.000065691    0.000100897
     10        6          -0.000228478    0.000154958    0.000312571
     11        6          -0.000073961    0.000146308   -0.000172183
     12        6           0.000034908   -0.000021349   -0.000048003
     13        6          -0.000073763    0.000023275   -0.000003993
     14        6           0.000187960    0.000171268    0.000037878
     15        6           0.000246103    0.000204850    0.000385620
     16        6          -0.000041882    0.000035365    0.000076818
     17        6          -0.000001769   -0.000025733    0.000078218
     18        6          -0.000043475   -0.000168254   -0.000041234
     19        1           0.000030430   -0.000046698   -0.000081941
     20        1           0.000009814    0.000055340    0.000060044
     21        1           0.000008154   -0.000026774   -0.000021128
     22        1          -0.000059504   -0.000319237   -0.000086983
     23        1           0.000194341   -0.000158614   -0.000107513
     24        1          -0.000317539   -0.000115542   -0.000148157
     25        1          -0.000034614   -0.000073713    0.000052451
     26        1           0.000032152   -0.000027143   -0.000016475
     27        1           0.000045498   -0.000059009    0.000090732
     28        1          -0.000017872   -0.000131526   -0.000021420
     29        1           0.000051716    0.000013567    0.000044890
     30        1          -0.000028782   -0.000009981    0.000039874
     31        1          -0.000085951    0.000067202   -0.000051040
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000385620 RMS     0.000122017

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000232617 RMS     0.000060665
 Search for a local minimum.
 Step number  44 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42   43   44
 DE= -7.24D-06 DEPred=-3.44D-06 R= 2.10D+00
 SS=  1.41D+00  RLast= 1.32D-01 DXNew= 3.5676D+00 3.9551D-01
 Trust test= 2.10D+00 RLast= 1.32D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00023   0.00041   0.00334   0.00345   0.00465
     Eigenvalues ---    0.00716   0.00826   0.01273   0.01392   0.01626
     Eigenvalues ---    0.01726   0.01845   0.01935   0.02033   0.02239
     Eigenvalues ---    0.02294   0.02411   0.02515   0.03206   0.03377
     Eigenvalues ---    0.03490   0.03832   0.03952   0.04225   0.04614
     Eigenvalues ---    0.05147   0.05498   0.06154   0.06490   0.07405
     Eigenvalues ---    0.07657   0.07863   0.08079   0.10043   0.11246
     Eigenvalues ---    0.11847   0.12509   0.14529   0.15105   0.15925
     Eigenvalues ---    0.16015   0.16347   0.16518   0.17512   0.19116
     Eigenvalues ---    0.21104   0.23492   0.24217   0.24501   0.25011
     Eigenvalues ---    0.25110   0.25583   0.25777   0.26173   0.26633
     Eigenvalues ---    0.28996   0.29730   0.31192   0.32521   0.34104
     Eigenvalues ---    0.34286   0.34830   0.35129   0.35871   0.37268
     Eigenvalues ---    0.39865   0.40799   0.43259   0.43619   0.44051
     Eigenvalues ---    0.44850   0.45282   0.45438   0.46578   0.46991
     Eigenvalues ---    0.49720   0.51062   0.52171   0.53048   0.53252
     Eigenvalues ---    0.53551   0.57344   0.58289   0.61518   0.67474
     Eigenvalues ---    0.87439   0.985231000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-1.39152712D-06.
 DIIS coeffs:      1.87020     -0.31952     -2.31224      1.75457      0.00699
 Iteration  1 RMS(Cart)=  0.00916950 RMS(Int)=  0.00014969
 Iteration  2 RMS(Cart)=  0.00015225 RMS(Int)=  0.00004059
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00004059
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70574  -0.00011  -0.00024  -0.00021  -0.00046   2.70528
    R2        2.68811   0.00007  -0.00012   0.00008  -0.00004   2.68807
    R3        2.66355  -0.00013  -0.00024  -0.00010  -0.00035   2.66320
    R4        1.82555  -0.00011  -0.00015   0.00002  -0.00012   1.82542
    R5        2.67821  -0.00012   0.00005   0.00014   0.00019   2.67840
    R6        1.82249   0.00000  -0.00002   0.00003   0.00001   1.82249
    R7        2.34070  -0.00007   0.00000   0.00000   0.00000   2.34069
    R8        2.71476   0.00007  -0.00003  -0.00001  -0.00003   2.71472
    R9        2.64902  -0.00006  -0.00011   0.00000  -0.00011   2.64890
   R10        2.68570   0.00001  -0.00002  -0.00005  -0.00007   2.68563
   R11        2.64215  -0.00004  -0.00001  -0.00003  -0.00003   2.64211
   R12        2.53740  -0.00002  -0.00001   0.00004   0.00003   2.53744
   R13        2.61152  -0.00007   0.00009  -0.00002   0.00007   2.61159
   R14        2.56340   0.00000  -0.00012   0.00005  -0.00007   2.56333
   R15        2.68969  -0.00002  -0.00008  -0.00002  -0.00010   2.68959
   R16        2.66110  -0.00006  -0.00009  -0.00004  -0.00014   2.66097
   R17        1.88430   0.00000  -0.00004   0.00000  -0.00004   1.88426
   R18        2.67133  -0.00015  -0.00001  -0.00022  -0.00023   2.67110
   R19        1.88635  -0.00004  -0.00011  -0.00006  -0.00017   1.88618
   R20        1.88231  -0.00004  -0.00008  -0.00005  -0.00014   1.88217
   R21        2.89578  -0.00007  -0.00024  -0.00025  -0.00047   2.89531
   R22        2.89602  -0.00010   0.00005   0.00013   0.00021   2.89623
   R23        2.12333   0.00002  -0.00019  -0.00001  -0.00020   2.12313
   R24        2.12930  -0.00008  -0.00004  -0.00003  -0.00006   2.12924
   R25        2.13738  -0.00002   0.00005  -0.00005   0.00000   2.13737
   R26        2.72109   0.00001   0.00000   0.00003   0.00003   2.72112
   R27        2.73709  -0.00007   0.00004   0.00004   0.00008   2.73717
   R28        2.12173  -0.00014  -0.00010  -0.00010  -0.00015   2.12158
   R29        2.12155   0.00023   0.00043  -0.00002   0.00042   2.12197
   R30        4.96440  -0.00015   0.00703   0.00536   0.01238   4.97679
   R31        5.35488  -0.00020  -0.00088  -0.00261  -0.00357   5.35131
   R32        2.12185  -0.00023   0.00006   0.00006   0.00025   2.12210
   R33        2.12238  -0.00007  -0.00031   0.00001  -0.00030   2.12208
   R34        2.07048  -0.00002   0.00001   0.00000   0.00001   2.07049
    A1        2.01358   0.00005  -0.00004  -0.00006  -0.00010   2.01349
    A2        1.86913   0.00007   0.00017  -0.00011   0.00006   1.86919
    A3        1.85904  -0.00004  -0.00013   0.00024   0.00011   1.85915
    A4        2.22655  -0.00001  -0.00001   0.00001   0.00000   2.22654
    A5        2.21085   0.00000   0.00026   0.00008   0.00034   2.21119
    A6        1.84169   0.00001   0.00010   0.00006   0.00016   1.84185
    A7        1.83167   0.00001   0.00005   0.00002   0.00007   1.83174
    A8        1.99597  -0.00001   0.00000  -0.00004  -0.00004   1.99593
    A9        2.14356   0.00003  -0.00001   0.00003   0.00003   2.14359
   A10        2.04045  -0.00003   0.00012  -0.00001   0.00011   2.04056
   A11        2.09563   0.00000   0.00004   0.00002   0.00007   2.09570
   A12        1.99989   0.00001  -0.00002   0.00021   0.00020   2.00009
   A13        2.01427   0.00002  -0.00006   0.00028   0.00023   2.01450
   A14        1.98847   0.00002   0.00031   0.00020   0.00052   1.98899
   A15        1.84794   0.00013   0.00158  -0.00023   0.00136   1.84930
   A16        1.90011  -0.00010  -0.00066   0.00015  -0.00055   1.89956
   A17        1.93880   0.00000   0.00042   0.00010   0.00051   1.93931
   A18        1.93216  -0.00007  -0.00224   0.00015  -0.00211   1.93005
   A19        1.91958   0.00002   0.00074  -0.00035   0.00038   1.91996
   A20        1.92401   0.00002   0.00017   0.00018   0.00040   1.92441
   A21        1.97593  -0.00010  -0.00003  -0.00001  -0.00004   1.97589
   A22        1.93874   0.00002  -0.00006  -0.00005  -0.00011   1.93863
   A23        1.80259   0.00003   0.00002  -0.00008  -0.00006   1.80253
   A24        1.90289   0.00002   0.00006   0.00003   0.00009   1.90299
   A25        1.89108   0.00006   0.00028   0.00010   0.00038   1.89146
   A26        1.95119  -0.00003  -0.00028   0.00002  -0.00026   1.95093
   A27        2.24888  -0.00001   0.00011  -0.00001   0.00010   2.24897
   A28        1.84614  -0.00001  -0.00002  -0.00004  -0.00006   1.84608
   A29        2.18809   0.00002  -0.00008   0.00004  -0.00003   2.18806
   A30        1.92718   0.00000  -0.00002   0.00000  -0.00002   1.92716
   A31        2.27683   0.00001   0.00000   0.00004   0.00004   2.27687
   A32        2.07915  -0.00001   0.00003  -0.00004  -0.00001   2.07914
   A33        1.94845  -0.00016   0.00095   0.00011   0.00125   1.94970
   A34        1.92745  -0.00003  -0.00045  -0.00041  -0.00106   1.92638
   A35        1.83846   0.00016   0.00093   0.00018   0.00114   1.83960
   A36        2.90589  -0.00017  -0.00282  -0.00396  -0.00677   2.89911
   A37        1.91793   0.00009  -0.00022   0.00016  -0.00011   1.91782
   A38        1.90148   0.00000  -0.00022  -0.00024  -0.00044   1.90104
   A39        0.98729   0.00000  -0.00242  -0.00148  -0.00388   0.98341
   A40        1.92870  -0.00005  -0.00096   0.00019  -0.00076   1.92794
   A41        1.24461   0.00007  -0.00089  -0.00280  -0.00371   1.24091
   A42        1.49957  -0.00003   0.00255   0.00526   0.00784   1.50741
   A43        1.86385  -0.00005  -0.00048   0.00021  -0.00019   1.86366
   A44        1.99449  -0.00009  -0.01611  -0.00632  -0.02245   1.97204
   A45        1.92689  -0.00003  -0.00050  -0.00011  -0.00062   1.92627
   A46        1.92309   0.00003   0.00034   0.00012   0.00045   1.92353
   A47        0.87025   0.00004   0.00005   0.00075   0.00082   0.87107
   A48        1.92832   0.00011  -0.00098  -0.00007  -0.00112   1.92719
   A49        1.92095  -0.00003   0.00049  -0.00010   0.00037   1.92132
   A50        1.07653   0.00008   0.00250   0.00063   0.00316   1.07969
   A51        2.35511   0.00005   0.01545   0.00622   0.02172   2.37683
   A52        1.90075  -0.00003   0.00110  -0.00005   0.00108   1.90183
   A53        1.97759  -0.00002  -0.00009  -0.00004  -0.00013   1.97747
   A54        2.11187  -0.00003  -0.00024   0.00008  -0.00016   2.11172
   A55        2.19364   0.00005   0.00034  -0.00004   0.00029   2.19393
   A56        2.05127   0.00001   0.00008  -0.00002   0.00007   2.05133
   A57        2.24500   0.00000  -0.00007   0.00002  -0.00005   2.24495
   A58        1.98691  -0.00001  -0.00001   0.00000  -0.00001   1.98690
   A59        2.17179  -0.00002   0.00009   0.00000   0.00009   2.17187
   A60        2.06366   0.00000   0.00005   0.00000   0.00006   2.06372
   A61        2.04679   0.00002  -0.00020   0.00005  -0.00015   2.04663
   A62        1.09174  -0.00004  -0.00144   0.00120  -0.00020   1.09154
   A63        1.25988  -0.00005  -0.00485  -0.00224  -0.00709   1.25279
    D1       -2.69103  -0.00003   0.00069  -0.00054   0.00015  -2.69089
    D2        1.51424   0.00003   0.00280  -0.00066   0.00216   1.51640
    D3       -0.60759   0.00007   0.00276  -0.00104   0.00171  -0.60588
    D4        1.48303  -0.00005  -0.00366  -0.00089  -0.00455   1.47848
    D5       -0.66477  -0.00002  -0.00367  -0.00088  -0.00456  -0.66933
    D6       -2.75899  -0.00002  -0.00333  -0.00083  -0.00416  -2.76315
    D7       -1.04056   0.00006   0.00364   0.00106   0.00481  -1.03575
    D8        1.09874   0.00004   0.00370   0.00105   0.00479   1.10354
    D9       -3.10177   0.00005   0.00286   0.00118   0.00400  -3.09777
   D10       -0.55924  -0.00003   0.01193   0.01786   0.02966  -0.52958
   D11       -3.11428  -0.00001  -0.00991  -0.00175  -0.01163  -3.12591
   D12       -2.19020   0.00001  -0.01073  -0.00109  -0.01186  -2.20206
   D13       -1.01730   0.00007  -0.01167  -0.00177  -0.01345  -1.03075
   D14        1.08293   0.00004  -0.01040  -0.00183  -0.01221   1.07072
   D15       -1.73772   0.00001  -0.00339  -0.00087  -0.00426  -1.74198
   D16        0.42977  -0.00002  -0.00344  -0.00093  -0.00436   0.42541
   D17        2.55703  -0.00001  -0.00356  -0.00083  -0.00439   2.55263
   D18        1.29248   0.00003   0.00155   0.00105   0.00260   1.29508
   D19       -2.82322   0.00000   0.00151   0.00099   0.00250  -2.82072
   D20       -0.69597   0.00002   0.00138   0.00109   0.00247  -0.69349
   D21       -0.07772   0.00003   0.00401   0.00161   0.00562  -0.07210
   D22        3.07657   0.00003   0.00365   0.00166   0.00531   3.08188
   D23       -3.12664   0.00001  -0.00011   0.00001  -0.00010  -3.12674
   D24        0.02765   0.00001  -0.00047   0.00006  -0.00041   0.02724
   D25       -3.08023  -0.00004  -0.00343  -0.00155  -0.00498  -3.08522
   D26        0.07419  -0.00002  -0.00428  -0.00153  -0.00581   0.06837
   D27       -0.03021  -0.00002   0.00062   0.00002   0.00065  -0.02957
   D28        3.12420  -0.00001  -0.00023   0.00005  -0.00018   3.12402
   D29        0.00015  -0.00002   0.00015   0.00014   0.00029   0.00045
   D30       -3.13445  -0.00003  -0.00037  -0.00023  -0.00060  -3.13505
   D31        0.01859   0.00002  -0.00048  -0.00010  -0.00058   0.01800
   D32       -3.13654   0.00001   0.00041  -0.00012   0.00029  -3.13625
   D33       -3.10172  -0.00002  -0.00083   0.00015  -0.00068  -3.10239
   D34        0.02490  -0.00002  -0.00040   0.00009  -0.00031   0.02459
   D35       -0.04184   0.00001   0.00048  -0.00031   0.00017  -0.04167
   D36        3.05154   0.00000  -0.00089   0.00077  -0.00012   3.05142
   D37        3.11572   0.00000   0.00022  -0.00014   0.00008   3.11580
   D38       -0.02985   0.00000   0.00037   0.00016   0.00053  -0.02933
   D39        0.06456  -0.00005  -0.00197  -0.00063  -0.00260   0.06196
   D40       -3.08102  -0.00005  -0.00182  -0.00033  -0.00215  -3.08317
   D41        0.04781  -0.00001  -0.00050   0.00019  -0.00032   0.04749
   D42       -3.04601   0.00001   0.00085  -0.00088  -0.00003  -3.04604
   D43        3.09621   0.00004   0.00176   0.00069   0.00245   3.09866
   D44        0.00240   0.00006   0.00311  -0.00038   0.00273   0.00513
   D45        0.17109   0.00003   0.00006   0.00053   0.00059   0.17168
   D46       -3.01523   0.00002  -0.00121   0.00153   0.00033  -3.01490
   D47        2.53307   0.00009   0.00051   0.00140   0.00191   2.53498
   D48       -0.65325   0.00008  -0.00076   0.00240   0.00164  -0.65161
   D49        1.26106  -0.00001   0.00541  -0.00366   0.00160   1.26266
   D50       -0.88368   0.00007   0.00548  -0.00333   0.00217  -0.88151
   D51       -2.99906   0.00009   0.00695  -0.00352   0.00345  -2.99561
   D52       -1.75062   0.00006   0.00913   0.00282   0.01200  -1.73862
   D53       -2.96548  -0.00010   0.00437  -0.00354   0.00063  -2.96486
   D54        1.17296  -0.00001   0.00444  -0.00321   0.00120   1.17416
   D55       -0.94242   0.00000   0.00591  -0.00340   0.00248  -0.93994
   D56        0.30602  -0.00003   0.00809   0.00294   0.01103   0.31705
   D57       -0.83499  -0.00010   0.00359  -0.00345  -0.00002  -0.83500
   D58       -2.97972  -0.00002   0.00366  -0.00312   0.00055  -2.97917
   D59        1.18808   0.00000   0.00513  -0.00331   0.00183   1.18991
   D60        2.43652  -0.00004   0.00731   0.00303   0.01038   2.44690
   D61       -2.84155   0.00003  -0.02156  -0.00771  -0.02928  -2.87083
   D62        1.55848   0.00010  -0.00074   0.00070  -0.00009   1.55840
   D63        1.34557   0.00003  -0.02011  -0.00767  -0.02778   1.31779
   D64       -0.75419   0.00002  -0.02117  -0.00749  -0.02865  -0.78284
   D65        1.41716  -0.00003  -0.02181  -0.00760  -0.02941   1.38775
   D66       -0.46599   0.00005  -0.00100   0.00081  -0.00022  -0.46621
   D67       -0.67890  -0.00003  -0.02037  -0.00756  -0.02791  -0.70682
   D68       -2.77867  -0.00004  -0.02142  -0.00738  -0.02878  -2.80745
   D69       -0.71074  -0.00002  -0.02136  -0.00738  -0.02875  -0.73949
   D70       -2.59389   0.00005  -0.00055   0.00103   0.00044  -2.59345
   D71       -2.80681  -0.00002  -0.01991  -0.00734  -0.02725  -2.83406
   D72        1.37662  -0.00003  -0.02097  -0.00716  -0.02812   1.34850
   D73       -0.01823   0.00000   0.00022  -0.00013   0.00009  -0.01814
   D74        3.11728   0.00002   0.00067   0.00020   0.00087   3.11814
   D75        3.13549   0.00000  -0.00013  -0.00008  -0.00021   3.13528
   D76       -0.01219   0.00002   0.00033   0.00024   0.00057  -0.01162
   D77        0.00113   0.00001   0.00045   0.00039   0.00084   0.00197
   D78       -3.13594   0.00001   0.00028   0.00005   0.00033  -3.13561
   D79       -3.13296  -0.00001  -0.00011  -0.00001  -0.00012  -3.13308
   D80        0.01315  -0.00001  -0.00028  -0.00035  -0.00063   0.01252
   D81       -2.71042   0.00014  -0.00297   0.00095  -0.00211  -2.71253
   D82       -0.55335  -0.00003  -0.00222   0.00092  -0.00132  -0.55468
   D83        1.54562  -0.00001  -0.00325   0.00085  -0.00242   1.54319
   D84        0.18304  -0.00003  -0.00619  -0.00384  -0.01008   0.17297
   D85       -0.95765   0.00006  -0.02263  -0.02434  -0.04688  -1.00454
   D86       -0.41589  -0.00001  -0.01240  -0.00442  -0.01685  -0.43274
   D87       -2.69910  -0.00006  -0.01553  -0.00944  -0.02504  -2.72414
   D88        1.60735   0.00001  -0.01370  -0.00817  -0.02190   1.58545
   D89       -0.90218  -0.00003  -0.00979  -0.00781  -0.01752  -0.91970
   D90        0.70284  -0.00001   0.00304  -0.00196   0.00106   0.70390
   D91       -2.66555  -0.00007  -0.01733  -0.01082  -0.02818  -2.69373
   D92        2.06462  -0.00007  -0.01308  -0.00791  -0.02096   2.04366
   D93       -1.68964   0.00004   0.01146   0.00327   0.01471  -1.67492
   D94        0.36814   0.00003   0.00995   0.00342   0.01341   0.38155
   D95        0.18359  -0.00003  -0.00635  -0.00386  -0.01027   0.17332
   D96        2.47997   0.00004   0.01065   0.00322   0.01386   2.49382
         Item               Value     Threshold  Converged?
 Maximum Force            0.000233     0.000450     YES
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.052196     0.001800     NO 
 RMS     Displacement     0.009184     0.001200     NO 
 Predicted change in Energy=-1.332840D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.396399    1.352532    0.274059
      2          8           0        2.555615   -0.420229    2.583940
      3          8           0        3.937520   -1.540491   -1.227638
      4          8           0       -3.998491   -0.611093    1.381177
      5          7           0        0.020714    1.402539    0.047241
      6          7           0       -1.764053    1.577873    1.501975
      7          7           0       -0.634619   -0.733846   -1.098127
      8          7           0       -2.759063   -1.602932   -0.252787
      9          7           0       -1.611202   -2.663011   -2.086608
     10          6           0        2.822013   -0.012182    0.197827
     11          6           0        1.292028    1.693624   -0.555057
     12          6           0       -0.802800    0.293005   -0.188622
     13          6           0       -1.913853    0.430648    0.716960
     14          6           0        3.495989   -0.318761    1.539168
     15          6           0        3.823609   -0.154590   -0.953456
     16          6           0       -0.607391    2.126368    1.096665
     17          6           0       -2.969222   -0.561154    0.693905
     18          6           0       -1.643764   -1.640170   -1.111583
     19          1           0        1.948075   -0.700502    0.040583
     20          1           0        1.355627    1.169586   -1.550493
     21          1           0        1.386138    2.815419   -0.664574
     22          1           0        4.257026    0.472575    1.773787
     23          1           0        3.984781   -1.327892    1.478841
     24          1           0        4.821235    0.268955   -0.659507
     25          1           0        3.448509    0.390792   -1.860588
     26          1           0       -0.160242    3.043591    1.495684
     27          1           0       -3.482556   -2.283036   -0.343582
     28          1           0        2.091089    0.425408    2.631026
     29          1           0        4.579050   -1.626806   -1.942549
     30          1           0       -0.755563   -2.723369   -2.596986
     31          1           0       -1.970503   -3.544554   -1.793680
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.916090   0.000000
     3  O    3.605513   4.206277   0.000000
     4  O    6.780572   6.666286   8.405354   0.000000
     5  N    2.387012   4.022815   5.062421   4.689148   0.000000
     6  N    4.343722   4.880839   7.048610   3.130316   2.309196
     7  N    3.927205   4.881963   4.644556   4.180628   2.511070
     8  N    5.965830   6.139349   6.767455   2.278107   4.104880
     9  N    6.144770   6.648793   5.725923   4.683487   4.872900
    10  C    1.431573   2.435365   2.368973   6.948258   3.141876
    11  C    1.422467   3.989778   4.232079   6.086897   1.436570
    12  C    3.401698   4.413021   5.187667   3.673433   1.401739
    13  C    4.429933   4.917901   6.473439   2.423247   2.266196
    14  C    2.367027   1.409307   3.056598   7.501843   4.155268
    15  C    2.411459   3.767166   1.417347   8.175828   4.229427
    16  C    3.209090   4.324552   6.285257   4.367402   1.421173
    17  C    5.712123   5.840883   7.235641   1.238642   3.635104
    18  C    5.215284   5.725375   5.583380   3.580167   3.656698
    19  H    2.114345   2.629890   2.504368   6.096461   2.852638
    20  H    2.108475   4.589228   3.756983   6.358624   2.094998
    21  H    2.010397   4.731800   5.079423   6.702262   2.089807
    22  H    2.546653   2.085245   3.628094   8.335589   4.668204
    23  H    3.340528   2.021784   2.715227   8.015982   5.021808
    24  H    2.815229   4.015963   2.092324   9.095408   4.982921
    25  H    2.566826   4.605305   2.090361   8.183558   4.051323
    26  H    3.299767   4.534118   6.724726   5.301131   2.196311
    27  H    6.939809   6.964190   7.509358   2.456904   5.099913
    28  H    2.551092   0.965972   4.707797   6.302336   3.452127
    29  H    4.307408   5.102863   0.964422   9.254893   5.823626
    30  H    5.898367   6.565847   5.029845   5.550143   4.961619
    31  H    6.879450   7.029275   6.264296   4.774688   5.641601
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657895   0.000000
     8  N    3.766531   2.446052   0.000000
     9  N    5.557552   2.377495   2.409200   0.000000
    10  C    5.026039   3.761462   5.820820   5.647914   0.000000
    11  C    3.685703   3.146348   5.231633   5.454783   2.411941
    12  C    2.330882   1.381994   2.725007   3.604704   3.658107
    13  C    1.398146   2.507394   2.406292   4.185966   4.784769
    14  C    5.591658   4.918287   6.632185   6.687687   1.532133
    15  C    6.344488   4.498029   6.776444   6.092075   1.532621
    16  C    1.342754   3.605368   4.512028   5.837723   4.140304
    17  C    2.584733   2.948147   1.423269   3.740758   5.838310
    18  C    4.147403   1.356457   1.408122   1.413484   4.930320
    19  H    4.594186   2.822779   4.801832   4.587465   1.123511
    20  H    4.383682   2.790837   5.128506   4.876299   2.569725
    21  H    4.018601   4.107154   6.072404   6.404640   3.286456
    22  H    6.127721   5.799270   7.592117   7.692246   2.185841
    23  H    6.441514   5.322829   6.968042   6.768308   2.173504
    24  H    7.053459   5.564561   7.818587   7.211747   2.193388
    25  H    6.315598   4.303265   6.715199   5.914175   2.189054
    26  H    2.172689   4.606726   5.603678   6.892271   4.462737
    27  H    4.611502   3.328674   0.997109   2.585437   6.722908
    28  H    4.179121   4.762346   5.996209   6.745470   2.578021
    29  H    7.897446   5.356563   7.530190   6.278033   3.205526
    30  H    6.026543   2.493874   3.280954   0.998122   5.287775
    31  H    6.094524   3.188802   2.601167   0.996003   6.277894
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546431   0.000000
    13  C    3.672983   1.439952   0.000000
    14  C    3.645945   4.673233   5.523045   0.000000
    15  C    3.159671   4.710517   6.004270   2.519417   0.000000
    16  C    2.554064   2.247525   2.174048   4.797103   5.388833
    17  C    4.980178   2.490346   1.448450   6.524735   7.001545
    18  C    4.476916   2.301357   2.775753   5.932087   5.667814
    19  H    2.552846   2.933752   4.080621   2.188041   2.191749
    20  H    1.126745   2.698499   4.046835   4.042565   2.863709
    21  H    1.131050   3.373507   4.299501   4.373903   3.853007
    22  H    3.963041   5.430022   6.260862   1.122691   2.831791
    23  H    4.529594   5.322469   6.202162   1.122899   2.705306
    24  H    3.807348   5.643765   6.876206   2.633602   1.122967
    25  H    2.837639   4.569317   5.949812   3.473335   1.122955
    26  H    2.852549   3.288691   3.241764   4.967426   5.665484
    27  H    6.217330   3.720362   3.309027   7.490208   7.634283
    28  H    3.521079   4.042591   4.438833   1.928648   4.023250
    29  H    4.873900   5.977143   7.311901   3.873804   1.927800
    30  H    5.279388   3.860177   4.719290   6.400438   5.501693
    31  H    6.294188   4.320486   4.701995   7.169111   6.765321
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600449   0.000000
    18  C    4.487453   2.486142   0.000000
    19  H    3.954353   4.962464   3.887385   0.000000
    20  H    3.431664   5.170793   4.133245   2.525816   0.000000
    21  H    2.747892   5.675902   5.406699   3.629699   1.869371
    22  H    5.182286   7.379255   6.899882   3.116306   4.467077
    23  H    5.758995   7.040040   6.203896   2.571065   4.725115
    24  H    6.000342   7.950599   6.756134   3.112077   3.689909
    25  H    5.311110   6.972725   5.533268   2.656440   2.254513
    26  H    1.095654   4.639763   5.562041   4.536579   3.884450
    27  H    5.457447   2.074794   2.093862   5.669546   6.065084
    28  H    3.539679   5.507494   5.676518   2.828166   4.310430
    29  H    7.086770   8.066158   6.278065   3.422409   4.285320
    30  H    6.097948   4.517236   2.041726   4.284673   4.550535
    31  H    6.509341   4.010760   2.049071   5.177683   5.774547
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.435822   0.000000
    23  H    5.339868   1.844665   0.000000
    24  H    4.276025   2.506135   2.796803   0.000000
    25  H    3.400388   3.724120   3.793843   1.828064   0.000000
    26  H    2.666471   5.118566   6.024231   6.095782   5.596872
    27  H    7.057015   8.483972   7.745621   8.692837   7.582237
    28  H    4.131596   2.329886   2.826245   4.278526   4.692375
    29  H    5.617941   4.280449   3.485457   2.301903   2.314204
    30  H    6.244940   7.378602   6.405512   6.618799   5.283417
    31  H    7.279504   8.224735   7.147614   7.871271   6.697545
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541684   0.000000
    28  H    3.634883   6.873826   0.000000
    29  H    7.489655   8.244806   5.596349   0.000000
    30  H    7.096632   3.564859   6.734266   5.485329   0.000000
    31  H    7.582916   2.445509   7.199663   6.826168   1.672042
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.280699   -1.056043   -0.679771
      2          8           0       -2.246260   -1.198696    2.232623
      3          8           0       -3.519142    2.226895    0.149869
      4          8           0        4.287607   -0.775684    0.980021
      5          7           0        0.076090   -1.128603   -1.051402
      6          7           0        1.838620   -2.341152   -0.182152
      7          7           0        0.945109    1.182140   -0.592328
      8          7           0        3.151486    1.129837    0.462345
      9          7           0        2.112747    3.209621   -0.169926
     10          6           0       -2.562728    0.059678    0.171715
     11          6           0       -1.220869   -0.861324   -1.608351
     12          6           0        1.009352   -0.198233   -0.573587
     13          6           0        2.103606   -0.974641   -0.050842
     14          6           0       -3.196098   -0.526220    1.437810
     15          6           0       -3.548567    0.990627   -0.542697
     16          6           0        0.629747   -2.405347   -0.763095
     17          6           0        3.256075   -0.289165    0.496830
     18          6           0        2.042772    1.800180   -0.089200
     19          1           0       -1.622710    0.616157    0.434343
     20          1           0       -1.233589    0.185896   -2.023950
     21          1           0       -1.431269   -1.632847   -2.408199
     22          1           0       -4.034215   -1.219535    1.159764
     23          1           0       -3.577792    0.314678    2.076639
     24          1           0       -4.583612    0.555535   -0.521903
     25          1           0       -3.235562    1.136974   -1.611172
     26          1           0        0.091394   -3.324623   -1.019150
     27          1           0        3.941276    1.648518    0.780824
     28          1           0       -1.871790   -1.905310    1.690800
     29          1           0       -4.151001    2.804879   -0.293748
     30          1           0        1.266030    3.651712   -0.459534
     31          1           0        2.562686    3.659955    0.596088
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6055757      0.2701055      0.2240145
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0752167086 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144047042102     A.U. after   12 cycles
             Convg  =    0.3991D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000077745   -0.000057798   -0.000112669
      2        8          -0.000253783    0.000104179   -0.000201296
      3        8          -0.000113521    0.000138194    0.000027578
      4        8           0.000069367    0.000000044   -0.000043014
      5        7          -0.000054791   -0.000148493    0.000060632
      6        7          -0.000015289    0.000003872   -0.000084722
      7        7           0.000039053    0.000150463    0.000002585
      8        7           0.000023341    0.000077056   -0.000028496
      9        7           0.000134887    0.000073804    0.000071876
     10        6          -0.000080393   -0.000030837    0.000139403
     11        6          -0.000056990    0.000151487   -0.000136277
     12        6          -0.000004365   -0.000013853   -0.000050629
     13        6          -0.000034169   -0.000026453    0.000042705
     14        6           0.000391983    0.000246712    0.000179157
     15        6           0.000288299    0.000047315    0.000359261
     16        6          -0.000030809   -0.000004538    0.000060551
     17        6          -0.000035445    0.000075550    0.000078284
     18        6          -0.000076771   -0.000184594   -0.000058671
     19        1           0.000034036   -0.000044335   -0.000071368
     20        1           0.000004704    0.000040330    0.000049768
     21        1           0.000008589   -0.000022028   -0.000004144
     22        1           0.000045704   -0.000222441   -0.000129899
     23        1           0.000051908   -0.000112569   -0.000043094
     24        1          -0.000371143   -0.000109089   -0.000238195
     25        1          -0.000024900   -0.000026213    0.000059671
     26        1           0.000009654   -0.000021653   -0.000010966
     27        1           0.000006697   -0.000039086    0.000069117
     28        1          -0.000016153   -0.000074267   -0.000004286
     29        1           0.000063792    0.000048798    0.000064350
     30        1          -0.000001072   -0.000037832    0.000012639
     31        1          -0.000080165    0.000018275   -0.000059850
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000391983 RMS     0.000114495

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000251856 RMS     0.000053794
 Search for a local minimum.
 Step number  45 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   37   38   39   40   41
                                                     42   43   44   45
 DE= -8.34D-06 DEPred=-1.33D-06 R= 6.25D+00
 SS=  1.41D+00  RLast= 1.30D-01 DXNew= 3.5676D+00 3.8913D-01
 Trust test= 6.25D+00 RLast= 1.30D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00024   0.00043   0.00322   0.00335   0.00413
     Eigenvalues ---    0.00686   0.00847   0.01134   0.01352   0.01626
     Eigenvalues ---    0.01742   0.01832   0.01926   0.02017   0.02240
     Eigenvalues ---    0.02323   0.02418   0.02574   0.03208   0.03343
     Eigenvalues ---    0.03446   0.03819   0.03944   0.04228   0.04594
     Eigenvalues ---    0.05238   0.05565   0.06376   0.06472   0.07444
     Eigenvalues ---    0.07686   0.07864   0.08149   0.10009   0.11176
     Eigenvalues ---    0.11805   0.12512   0.14412   0.14675   0.15420
     Eigenvalues ---    0.16006   0.16033   0.16408   0.16957   0.17751
     Eigenvalues ---    0.21121   0.23008   0.24202   0.24507   0.24800
     Eigenvalues ---    0.25031   0.25115   0.25711   0.26042   0.26653
     Eigenvalues ---    0.28846   0.29645   0.31160   0.32417   0.34115
     Eigenvalues ---    0.34309   0.34829   0.35007   0.35858   0.36380
     Eigenvalues ---    0.38510   0.40631   0.43008   0.43620   0.44156
     Eigenvalues ---    0.44895   0.45267   0.45358   0.46601   0.47330
     Eigenvalues ---    0.49514   0.51025   0.52117   0.53019   0.53211
     Eigenvalues ---    0.53661   0.55783   0.57738   0.60984   0.68750
     Eigenvalues ---    0.87226   0.982811000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-1.36565320D-06.
 DIIS coeffs:      1.75363     -0.16875     -1.92576      1.85665     -0.51577
 Iteration  1 RMS(Cart)=  0.00559360 RMS(Int)=  0.00008389
 Iteration  2 RMS(Cart)=  0.00005134 RMS(Int)=  0.00006969
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00006969
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70528   0.00003  -0.00075   0.00034  -0.00041   2.70487
    R2        2.68807   0.00011   0.00026  -0.00004   0.00022   2.68830
    R3        2.66320   0.00003  -0.00015   0.00009  -0.00006   2.66315
    R4        1.82542  -0.00006  -0.00015   0.00002  -0.00013   1.82529
    R5        2.67840  -0.00020  -0.00002  -0.00004  -0.00005   2.67834
    R6        1.82249  -0.00001   0.00000  -0.00002  -0.00002   1.82247
    R7        2.34069  -0.00008  -0.00001  -0.00001  -0.00002   2.34067
    R8        2.71472   0.00009  -0.00016   0.00019   0.00003   2.71475
    R9        2.64890  -0.00006  -0.00026   0.00010  -0.00016   2.64874
   R10        2.68563   0.00001  -0.00007   0.00004  -0.00003   2.68560
   R11        2.64211  -0.00005  -0.00008  -0.00002  -0.00010   2.64201
   R12        2.53744  -0.00004  -0.00001  -0.00003  -0.00004   2.53740
   R13        2.61159  -0.00006  -0.00015   0.00005  -0.00009   2.61150
   R14        2.56333   0.00008   0.00017   0.00004   0.00021   2.56354
   R15        2.68959   0.00002   0.00006  -0.00006   0.00000   2.68959
   R16        2.66097   0.00004  -0.00005   0.00008   0.00003   2.66099
   R17        1.88426   0.00002  -0.00001  -0.00002  -0.00003   1.88423
   R18        2.67110  -0.00006  -0.00058  -0.00020  -0.00078   2.67031
   R19        1.88618  -0.00001  -0.00022  -0.00004  -0.00026   1.88591
   R20        1.88217   0.00000  -0.00024  -0.00005  -0.00029   1.88189
   R21        2.89531  -0.00002  -0.00030   0.00038  -0.00008   2.89523
   R22        2.89623  -0.00012  -0.00002  -0.00027  -0.00027   2.89597
   R23        2.12313   0.00001  -0.00003  -0.00003  -0.00007   2.12306
   R24        2.12924  -0.00006  -0.00015  -0.00002  -0.00017   2.12907
   R25        2.13737  -0.00002  -0.00020   0.00016  -0.00004   2.13734
   R26        2.72112   0.00001   0.00019  -0.00007   0.00012   2.72123
   R27        2.73717  -0.00010  -0.00006  -0.00008  -0.00014   2.73704
   R28        2.12158  -0.00005  -0.00053  -0.00002  -0.00072   2.12086
   R29        2.12197   0.00013   0.00051  -0.00005   0.00046   2.12243
   R30        4.97679  -0.00009   0.00080   0.00577   0.00658   4.98337
   R31        5.35131  -0.00016  -0.00503  -0.00053  -0.00538   5.34593
   R32        2.12210  -0.00025  -0.00052  -0.00020  -0.00086   2.12124
   R33        2.12208  -0.00005  -0.00010  -0.00004  -0.00014   2.12193
   R34        2.07049  -0.00002  -0.00004  -0.00001  -0.00004   2.07044
    A1        2.01349   0.00013   0.00000   0.00024   0.00023   2.01372
    A2        1.86919   0.00006   0.00056  -0.00046   0.00010   1.86929
    A3        1.85915  -0.00010  -0.00002  -0.00023  -0.00026   1.85889
    A4        2.22654   0.00001   0.00003   0.00008   0.00009   2.22663
    A5        2.21119  -0.00001   0.00027   0.00000   0.00025   2.21144
    A6        1.84185   0.00000   0.00026  -0.00011   0.00015   1.84200
    A7        1.83174   0.00000   0.00009  -0.00005   0.00004   1.83178
    A8        1.99593  -0.00001  -0.00002  -0.00004  -0.00006   1.99587
    A9        2.14359   0.00003   0.00017  -0.00003   0.00013   2.14372
   A10        2.04056  -0.00004  -0.00014   0.00003  -0.00011   2.04046
   A11        2.09570   0.00001   0.00029  -0.00001   0.00028   2.09598
   A12        2.00009   0.00003   0.00088   0.00019   0.00107   2.00117
   A13        2.01450   0.00005   0.00114   0.00030   0.00145   2.01595
   A14        1.98899  -0.00002   0.00119   0.00018   0.00137   1.99036
   A15        1.84930   0.00008   0.00113   0.00009   0.00115   1.85045
   A16        1.89956  -0.00008  -0.00016  -0.00001  -0.00015   1.89941
   A17        1.93931   0.00001   0.00061  -0.00011   0.00054   1.93985
   A18        1.93005  -0.00003  -0.00181   0.00019  -0.00145   1.92860
   A19        1.91996   0.00001   0.00017   0.00010   0.00023   1.92019
   A20        1.92441   0.00002   0.00007  -0.00025  -0.00028   1.92412
   A21        1.97589  -0.00005  -0.00031   0.00020  -0.00012   1.97577
   A22        1.93863   0.00000   0.00004  -0.00037  -0.00033   1.93830
   A23        1.80253   0.00001  -0.00018   0.00006  -0.00012   1.80241
   A24        1.90299   0.00001   0.00023  -0.00003   0.00020   1.90318
   A25        1.89146   0.00003   0.00032   0.00016   0.00049   1.89195
   A26        1.95093  -0.00001  -0.00012   0.00000  -0.00012   1.95081
   A27        2.24897  -0.00003   0.00001  -0.00004  -0.00003   2.24894
   A28        1.84608  -0.00001  -0.00013   0.00003  -0.00010   1.84598
   A29        2.18806   0.00004   0.00013   0.00001   0.00014   2.18820
   A30        1.92716   0.00001  -0.00002   0.00004   0.00002   1.92718
   A31        2.27687  -0.00002   0.00011  -0.00008   0.00003   2.27690
   A32        2.07914   0.00001  -0.00008   0.00003  -0.00005   2.07909
   A33        1.94970  -0.00014  -0.00041  -0.00008  -0.00060   1.94911
   A34        1.92638   0.00001   0.00018   0.00067   0.00097   1.92735
   A35        1.83960   0.00012   0.00112  -0.00052   0.00059   1.84019
   A36        2.89911  -0.00019  -0.00250  -0.00290  -0.00542   2.89370
   A37        1.91782   0.00004   0.00038   0.00029   0.00070   1.91853
   A38        1.90104   0.00000  -0.00039  -0.00016  -0.00057   1.90048
   A39        0.98341  -0.00003  -0.00049  -0.00164  -0.00199   0.98141
   A40        1.92794  -0.00003  -0.00089  -0.00025  -0.00116   1.92678
   A41        1.24091   0.00004  -0.00190  -0.00136  -0.00339   1.23752
   A42        1.50741   0.00003   0.00218   0.00362   0.00580   1.51321
   A43        1.86366  -0.00004  -0.00002  -0.00033  -0.00032   1.86334
   A44        1.97204  -0.00005  -0.00603  -0.00601  -0.01207   1.95997
   A45        1.92627   0.00000  -0.00017   0.00004  -0.00029   1.92598
   A46        1.92353   0.00003  -0.00003  -0.00011  -0.00009   1.92345
   A47        0.87107   0.00004   0.00143   0.00040   0.00170   0.87277
   A48        1.92719   0.00009  -0.00026   0.00026   0.00034   1.92753
   A49        1.92132  -0.00003   0.00013   0.00002  -0.00017   1.92115
   A50        1.07969   0.00006   0.00058   0.00134   0.00171   1.08140
   A51        2.37683   0.00002   0.00605   0.00598   0.01205   2.38888
   A52        1.90183  -0.00005   0.00033   0.00010   0.00050   1.90234
   A53        1.97747   0.00000  -0.00018   0.00009  -0.00009   1.97738
   A54        2.11172  -0.00002  -0.00019   0.00002  -0.00017   2.11155
   A55        2.19393   0.00002   0.00037  -0.00010   0.00027   2.19420
   A56        2.05133   0.00000  -0.00008   0.00004  -0.00004   2.05129
   A57        2.24495   0.00001   0.00013  -0.00007   0.00006   2.24500
   A58        1.98690  -0.00001  -0.00005   0.00003  -0.00002   1.98688
   A59        2.17187  -0.00006  -0.00012   0.00001  -0.00011   2.17176
   A60        2.06372  -0.00003  -0.00022  -0.00013  -0.00035   2.06337
   A61        2.04663   0.00009   0.00031   0.00010   0.00041   2.04705
   A62        1.09154  -0.00001   0.00063   0.00042   0.00104   1.09258
   A63        1.25279  -0.00003  -0.00184  -0.00228  -0.00405   1.24873
    D1       -2.69089  -0.00002   0.00184  -0.00185   0.00008  -2.69081
    D2        1.51640   0.00002   0.00344  -0.00211   0.00123   1.51763
    D3       -0.60588   0.00005   0.00306  -0.00173   0.00134  -0.60454
    D4        1.47848  -0.00003  -0.00379  -0.00016  -0.00394   1.47454
    D5       -0.66933  -0.00001  -0.00388   0.00002  -0.00386  -0.67319
    D6       -2.76315  -0.00001  -0.00366   0.00017  -0.00349  -2.76664
    D7       -1.03575   0.00006   0.00420  -0.00040   0.00373  -1.03202
    D8        1.10354   0.00002   0.00452   0.00040   0.00490   1.10844
    D9       -3.09777   0.00006   0.00420   0.00015   0.00437  -3.09340
   D10       -0.52958  -0.00008   0.01306   0.00520   0.01832  -0.51125
   D11       -3.12591   0.00000   0.00237  -0.00161   0.00051  -3.12540
   D12       -2.20206   0.00003   0.00306  -0.00162   0.00150  -2.20056
   D13       -1.03075   0.00008   0.00196  -0.00147   0.00057  -1.03018
   D14        1.07072   0.00004   0.00224  -0.00138   0.00096   1.07167
   D15       -1.74198   0.00001  -0.00410   0.00021  -0.00389  -1.74586
   D16        0.42541  -0.00001  -0.00411  -0.00015  -0.00425   0.42115
   D17        2.55263   0.00000  -0.00391  -0.00007  -0.00398   2.54865
   D18        1.29508   0.00002   0.00363  -0.00012   0.00351   1.29859
   D19       -2.82072   0.00000   0.00362  -0.00048   0.00314  -2.81758
   D20       -0.69349   0.00001   0.00381  -0.00040   0.00342  -0.69008
   D21       -0.07210   0.00002   0.00627  -0.00033   0.00594  -0.06616
   D22        3.08188   0.00000   0.00581  -0.00053   0.00528   3.08716
   D23       -3.12674   0.00001  -0.00016  -0.00005  -0.00022  -3.12696
   D24        0.02724   0.00000  -0.00062  -0.00026  -0.00088   0.02636
   D25       -3.08522  -0.00002  -0.00569   0.00042  -0.00527  -3.09048
   D26        0.06837  -0.00001  -0.00645   0.00030  -0.00615   0.06222
   D27       -0.02957  -0.00002   0.00065   0.00016   0.00081  -0.02875
   D28        3.12402   0.00000  -0.00011   0.00003  -0.00007   3.12395
   D29        0.00045  -0.00002  -0.00004  -0.00019  -0.00023   0.00022
   D30       -3.13505  -0.00003  -0.00136   0.00021  -0.00116  -3.13621
   D31        0.01800   0.00002  -0.00038   0.00002  -0.00036   0.01764
   D32       -3.13625   0.00001   0.00042   0.00015   0.00057  -3.13568
   D33       -3.10239  -0.00003  -0.00151  -0.00037  -0.00188  -3.10427
   D34        0.02459  -0.00001  -0.00097  -0.00013  -0.00110   0.02349
   D35       -0.04167   0.00001   0.00062   0.00028   0.00090  -0.04078
   D36        3.05142   0.00000   0.00005  -0.00030  -0.00025   3.05118
   D37        3.11580   0.00001   0.00009   0.00029   0.00037   3.11618
   D38       -0.02933  -0.00001   0.00056  -0.00034   0.00022  -0.02910
   D39        0.06196  -0.00002  -0.00405   0.00031  -0.00373   0.05823
   D40       -3.08317  -0.00004  -0.00357  -0.00031  -0.00388  -3.08705
   D41        0.04749   0.00000  -0.00048  -0.00004  -0.00052   0.04698
   D42       -3.04604   0.00001   0.00010   0.00054   0.00064  -3.04540
   D43        3.09866   0.00003   0.00376  -0.00006   0.00370   3.10236
   D44        0.00513   0.00004   0.00434   0.00051   0.00485   0.00998
   D45        0.17168   0.00003   0.00407   0.00156   0.00563   0.17731
   D46       -3.01490   0.00002   0.00354   0.00102   0.00455  -3.01035
   D47        2.53498   0.00009   0.00828   0.00240   0.01068   2.54565
   D48       -0.65161   0.00008   0.00774   0.00187   0.00961  -0.64201
   D49        1.26266  -0.00003  -0.00099  -0.00075  -0.00167   1.26099
   D50       -0.88151   0.00002  -0.00120  -0.00176  -0.00300  -0.88450
   D51       -2.99561   0.00003  -0.00010  -0.00153  -0.00165  -2.99726
   D52       -1.73862   0.00004   0.00287   0.00248   0.00540  -1.73322
   D53       -2.96486  -0.00010  -0.00147  -0.00061  -0.00195  -2.96681
   D54        1.17416  -0.00004  -0.00168  -0.00162  -0.00328   1.17089
   D55       -0.93994  -0.00004  -0.00058  -0.00138  -0.00192  -0.94187
   D56        0.31705  -0.00002   0.00239   0.00263   0.00512   0.32218
   D57       -0.83500  -0.00009  -0.00247  -0.00073  -0.00311  -0.83812
   D58       -2.97917  -0.00004  -0.00268  -0.00174  -0.00444  -2.98361
   D59        1.18991  -0.00003  -0.00158  -0.00151  -0.00309   1.18682
   D60        2.44690  -0.00002   0.00139   0.00250   0.00396   2.45086
   D61       -2.87083   0.00002  -0.00696  -0.00685  -0.01374  -2.88456
   D62        1.55840   0.00006   0.00096   0.00073   0.00168   1.56008
   D63        1.31779  -0.00001  -0.00660  -0.00684  -0.01339   1.30441
   D64       -0.78284   0.00002  -0.00693  -0.00716  -0.01412  -0.79696
   D65        1.38775  -0.00001  -0.00721  -0.00706  -0.01422   1.37353
   D66       -0.46621   0.00003   0.00071   0.00052   0.00120  -0.46501
   D67       -0.70682  -0.00003  -0.00685  -0.00705  -0.01387  -0.72069
   D68       -2.80745  -0.00001  -0.00718  -0.00737  -0.01460  -2.82205
   D69       -0.73949  -0.00001  -0.00626  -0.00714  -0.01335  -0.75284
   D70       -2.59345   0.00003   0.00166   0.00043   0.00207  -2.59138
   D71       -2.83406  -0.00004  -0.00590  -0.00714  -0.01300  -2.84706
   D72        1.34850  -0.00002  -0.00623  -0.00745  -0.01373   1.33476
   D73       -0.01814   0.00002   0.00044   0.00028   0.00072  -0.01742
   D74        3.11814   0.00002   0.00159  -0.00006   0.00153   3.11967
   D75        3.13528   0.00000   0.00000   0.00009   0.00009   3.13537
   D76       -0.01162   0.00001   0.00115  -0.00025   0.00090  -0.01072
   D77        0.00197  -0.00001   0.00110  -0.00067   0.00043   0.00240
   D78       -3.13561   0.00000   0.00056   0.00004   0.00060  -3.13500
   D79       -3.13308  -0.00001  -0.00032  -0.00025  -0.00056  -3.13365
   D80        0.01252   0.00000  -0.00086   0.00046  -0.00039   0.01213
   D81       -2.71253   0.00015  -0.00019   0.00004  -0.00010  -2.71263
   D82       -0.55468   0.00001  -0.00034   0.00059   0.00029  -0.55439
   D83        1.54319   0.00002  -0.00114   0.00042  -0.00070   1.54249
   D84        0.17297  -0.00004  -0.00316  -0.00323  -0.00635   0.16662
   D85       -1.00454   0.00010  -0.01500  -0.01122  -0.02627  -1.03081
   D86       -0.43274  -0.00001  -0.00429  -0.00401  -0.00826  -0.44100
   D87       -2.72414  -0.00006  -0.00772  -0.00779  -0.01552  -2.73966
   D88        1.58545  -0.00001  -0.00632  -0.00636  -0.01266   1.57278
   D89       -0.91970  -0.00003  -0.00620  -0.00563  -0.01183  -0.93153
   D90        0.70390  -0.00002  -0.00073  -0.00100  -0.00176   0.70214
   D91       -2.69373  -0.00007  -0.00862  -0.00886  -0.01755  -2.71128
   D92        2.04366  -0.00005  -0.00663  -0.00708  -0.01338   2.03027
   D93       -1.67492   0.00002   0.00357   0.00340   0.00706  -1.66786
   D94        0.38155   0.00003   0.00329   0.00317   0.00670   0.38825
   D95        0.17332  -0.00003  -0.00311  -0.00326  -0.00638   0.16694
   D96        2.49382   0.00002   0.00351   0.00343   0.00703   2.50085
         Item               Value     Threshold  Converged?
 Maximum Force            0.000252     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.028105     0.001800     NO 
 RMS     Displacement     0.005597     0.001200     NO 
 Predicted change in Energy=-2.068177D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397359    1.353629    0.272936
      2          8           0        2.561713   -0.414781    2.585094
      3          8           0        3.947124   -1.543681   -1.214493
      4          8           0       -4.000779   -0.611394    1.378438
      5          7           0        0.021144    1.400753    0.050897
      6          7           0       -1.765591    1.576561    1.503004
      7          7           0       -0.634882   -0.733203   -1.098290
      8          7           0       -2.760309   -1.602255   -0.255279
      9          7           0       -1.611127   -2.660672   -2.089181
     10          6           0        2.821609   -0.011354    0.198045
     11          6           0        1.290826    1.694400   -0.553629
     12          6           0       -0.803369    0.292682   -0.187824
     13          6           0       -1.915406    0.430323    0.716646
     14          6           0        3.499355   -0.317641    1.537501
     15          6           0        3.821045   -0.156103   -0.954636
     16          6           0       -0.607884    2.124402    1.099873
     17          6           0       -2.970987   -0.561109    0.691992
     18          6           0       -1.644207   -1.639470   -1.113057
     19          1           0        1.947234   -0.699599    0.043178
     20          1           0        1.353448    1.171601   -1.549680
     21          1           0        1.383625    2.816380   -0.662142
     22          1           0        4.264213    0.470621    1.768185
     23          1           0        3.985147   -1.328447    1.476458
     24          1           0        4.815269    0.279371   -0.668437
     25          1           0        3.437756    0.375919   -1.866172
     26          1           0       -0.159981    3.040477    1.500619
     27          1           0       -3.482454   -2.283950   -0.344662
     28          1           0        2.097314    0.430966    2.629980
     29          1           0        4.587688   -1.631354   -1.930090
     30          1           0       -0.753946   -2.724318   -2.596289
     31          1           0       -1.978850   -3.540455   -1.801985
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.915538   0.000000
     3  O    3.606747   4.198886   0.000000
     4  O    6.783776   6.675401   8.411991   0.000000
     5  N    2.387031   4.021543   5.067960   4.689026   0.000000
     6  N    4.346598   4.884866   7.053779   3.130292   2.309101
     7  N    3.928054   4.887426   4.654583   4.180703   2.510930
     8  N    5.968065   6.148312   6.775926   2.278069   4.104666
     9  N    6.145093   6.656235   5.736453   4.683412   4.872311
    10  C    1.431355   2.434811   2.368559   6.949702   3.139794
    11  C    1.422585   3.989409   4.240026   6.086925   1.436584
    12  C    3.403317   4.417393   5.195522   3.673413   1.401653
    13  C    4.432754   4.924418   6.480374   2.423205   2.266095
    14  C    2.367840   1.409276   3.045840   7.507569   4.154614
    15  C    2.411039   3.765968   1.417319   8.175051   4.227783
    16  C    3.210825   4.324312   6.289612   4.367369   1.421160
    17  C    5.714977   5.849446   7.242954   1.238631   3.634935
    18  C    5.216692   5.732883   5.593071   3.580211   3.656657
    19  H    2.114509   2.630598   2.508738   6.096684   2.849801
    20  H    2.108272   4.590519   3.769915   6.357727   2.095087
    21  H    2.010390   4.729993   5.087902   6.701150   2.090162
    22  H    2.549631   2.085613   3.613077   8.344624   4.670959
    23  H    3.341118   2.022381   2.699813   8.018652   5.019370
    24  H    2.808292   4.018187   2.091739   9.094276   4.975799
    25  H    2.571795   4.605044   2.090216   8.175211   4.049528
    26  H    3.300401   4.530178   6.727157   5.301210   2.196177
    27  H    6.941585   6.972032   7.516863   2.456660   5.099873
    28  H    2.548920   0.965903   4.701170   6.311863   3.450020
    29  H    4.308247   5.096226   0.964411   9.260045   5.828491
    30  H    5.898544   6.570715   5.040170   5.550209   4.962315
    31  H    6.885388   7.045071   6.280877   4.773120   5.643464
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657901   0.000000
     8  N    3.766416   2.446090   0.000000
     9  N    5.557138   2.376984   2.409162   0.000000
    10  C    5.026609   3.761500   5.821879   5.647959   0.000000
    11  C    3.685826   3.146150   5.231504   5.453980   2.412034
    12  C    2.330905   1.381946   2.724876   3.604154   3.658114
    13  C    1.398093   2.507494   2.406215   4.185630   4.785743
    14  C    5.595431   4.920569   6.636843   6.690264   1.532088
    15  C    6.344495   4.495438   6.774561   6.088395   1.532480
    16  C    1.342732   3.605351   4.511911   5.837250   4.139586
    17  C    2.584638   2.948239   1.423268   3.740628   5.839554
    18  C    4.147452   1.356567   1.408137   1.413070   4.930848
    19  H    4.593154   2.823367   4.802586   4.588540   1.123475
    20  H    4.383067   2.790249   5.127645   4.875047   2.570879
    21  H    4.017782   4.106597   6.071413   6.403365   3.286914
    22  H    6.136119   5.802327   7.598364   7.694406   2.186034
    23  H    6.442885   5.322434   6.969581   6.768078   2.173222
    24  H    7.050218   5.560056   7.816687   7.208393   2.193169
    25  H    6.314088   4.290242   6.702549   5.895917   2.188746
    26  H    2.172796   4.606574   5.603556   6.891704   4.460970
    27  H    4.611403   3.328879   0.997092   2.585948   6.723127
    28  H    4.183838   4.766569   6.004599   6.751388   2.575764
    29  H    7.901962   5.364121   7.536504   6.285707   3.205057
    30  H    6.027038   2.494537   3.280983   0.997983   5.287066
    31  H    6.095267   3.190940   2.599922   0.995852   6.284830
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546425   0.000000
    13  C    3.673066   1.440014   0.000000
    14  C    3.646743   4.675754   5.527467   0.000000
    15  C    3.160250   4.708993   6.003662   2.518000   0.000000
    16  C    2.554226   2.247572   2.174024   4.798386   5.388611
    17  C    4.980155   2.490302   1.448377   6.529892   7.000508
    18  C    4.476837   2.301363   2.775861   5.935395   5.665197
    19  H    2.553093   2.933224   4.080475   2.188143   2.191389
    20  H    1.126657   2.697963   4.046126   4.043939   2.864596
    21  H    1.131029   3.372977   4.298597   4.374567   3.855156
    22  H    3.966042   5.434889   6.268576   1.122310   2.828945
    23  H    4.529705   5.322385   6.203798   1.123142   2.703985
    24  H    3.799630   5.639172   6.873371   2.637085   1.122510
    25  H    2.840857   4.561899   5.943926   3.474164   1.122879
    26  H    2.852490   3.288643   3.241765   4.966795   5.665242
    27  H    6.217326   3.720367   3.308972   7.493635   7.631573
    28  H    3.518815   4.046370   4.445534   1.928637   4.020618
    29  H    4.881043   5.983385   7.317510   3.864518   1.927594
    30  H    5.280021   3.860755   4.719776   6.400850   5.497390
    31  H    6.297053   4.322060   4.702617   7.179793   6.768355
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600360   0.000000
    18  C    4.487511   2.486243   0.000000
    19  H    3.952242   4.962765   3.888276   0.000000
    20  H    3.431440   5.169924   4.132638   2.528076   0.000000
    21  H    2.747661   5.674836   5.406079   3.630047   1.869206
    22  H    5.188349   7.387204   6.903873   3.116641   4.469021
    23  H    5.758465   7.042159   6.204188   2.569597   4.725843
    24  H    5.995136   7.948771   6.753108   3.112941   3.681965
    25  H    5.312422   6.963779   5.518634   2.650285   2.253357
    26  H    1.095631   4.639726   5.562026   4.533504   3.884261
    27  H    5.457418   2.074713   2.094024   5.669401   6.064557
    28  H    3.539358   5.516130   5.682958   2.827056   4.309459
    29  H    7.090864   8.071822   6.285231   3.425485   4.296694
    30  H    6.098609   4.517470   2.041921   4.285166   4.551339
    31  H    6.510832   4.010082   2.049476   5.185482   5.776793
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.439241   0.000000
    23  H    5.340517   1.843808   0.000000
    24  H    4.267627   2.505467   2.806200   0.000000
    25  H    3.409544   3.728344   3.791791   1.827959   0.000000
    26  H    2.666547   5.123401   6.022472   6.089468   5.601684
    27  H    7.056408   8.488971   7.745614   8.690665   7.568303
    28  H    4.127666   2.332320   2.826670   4.276660   4.692036
    29  H    5.626371   4.266166   3.472662   2.300963   2.314211
    30  H    6.245756   7.378224   6.402712   6.614750   5.264495
    31  H    7.281129   8.234724   7.156146   7.876297   6.684439
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541668   0.000000
    28  H    3.630480   6.881357   0.000000
    29  H    7.492405   8.250252   5.590113   0.000000
    30  H    7.097205   3.564899   6.737907   5.492854   0.000000
    31  H    7.584467   2.442011   7.213155   6.839627   1.672540
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.281145   -1.054808   -0.683517
      2          8           0       -2.254821   -1.201824    2.228192
      3          8           0       -3.527167    2.223269    0.159252
      4          8           0        4.289206   -0.775069    0.981370
      5          7           0        0.076774   -1.129221   -1.047659
      6          7           0        1.839996   -2.341239   -0.179323
      7          7           0        0.946701    1.181778   -0.592379
      8          7           0        3.153117    1.130055    0.462329
      9          7           0        2.114227    3.209124   -0.171896
     10          6           0       -2.562096    0.060258    0.168815
     11          6           0       -1.218252   -0.862077   -1.609187
     12          6           0        1.010811   -0.198533   -0.572237
     13          6           0        2.105296   -0.974705   -0.049457
     14          6           0       -3.200562   -0.524096    1.433008
     15          6           0       -3.544580    0.994087   -0.546157
     16          6           0        0.630633   -2.405818   -0.759152
     17          6           0        3.257722   -0.288922    0.497729
     18          6           0        2.044336    1.800199   -0.089361
     19          1           0       -1.621659    0.614751    0.433979
     20          1           0       -1.229375    0.184528   -2.026141
     21          1           0       -1.426969   -1.634420   -2.408655
     22          1           0       -4.042197   -1.211923    1.153498
     23          1           0       -3.579332    0.318454    2.071828
     24          1           0       -4.577680    0.555116   -0.540077
     25          1           0       -3.221085    1.152651   -1.609673
     26          1           0        0.091526   -3.325084   -1.013555
     27          1           0        3.941658    1.648834    0.783677
     28          1           0       -1.880298   -1.907231    1.684961
     29          1           0       -4.157326    2.802889   -0.284628
     30          1           0        1.266743    3.652021   -0.457522
     31          1           0        2.571856    3.661030    0.588418
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6059966      0.2698326      0.2237863
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0234228576 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144054390023     A.U. after   12 cycles
             Convg  =    0.4531D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000002980    0.000060358   -0.000028156
      2        8          -0.000158827    0.000024982   -0.000100174
      3        8          -0.000092446    0.000035412   -0.000052877
      4        8           0.000045378   -0.000011196   -0.000035089
      5        7          -0.000046480   -0.000044551   -0.000044341
      6        7          -0.000011070    0.000026231   -0.000020061
      7        7           0.000082826    0.000110647    0.000010161
      8        7           0.000038218   -0.000007108    0.000040766
      9        7           0.000093397    0.000044309    0.000067803
     10        6           0.000071916   -0.000109291    0.000036537
     11        6           0.000008011    0.000050842   -0.000007859
     12        6          -0.000015369   -0.000021050    0.000004912
     13        6          -0.000003061   -0.000050280   -0.000002018
     14        6           0.000195539    0.000017200    0.000126802
     15        6           0.000104096   -0.000073193    0.000131554
     16        6           0.000001043   -0.000013964    0.000039727
     17        6          -0.000031542    0.000081539    0.000078068
     18        6          -0.000139032   -0.000071473   -0.000110991
     19        1           0.000005579   -0.000013739   -0.000022739
     20        1          -0.000010452    0.000012350    0.000005037
     21        1           0.000004731   -0.000020206    0.000018867
     22        1           0.000069418    0.000001669   -0.000037176
     23        1          -0.000055219   -0.000049494    0.000014262
     24        1          -0.000149750    0.000055658   -0.000147708
     25        1          -0.000010896    0.000017986    0.000007961
     26        1          -0.000007868   -0.000001064   -0.000006282
     27        1          -0.000016829   -0.000004631    0.000017186
     28        1          -0.000010463   -0.000005199    0.000011728
     29        1           0.000064296    0.000012814    0.000047717
     30        1           0.000016137   -0.000041750   -0.000001891
     31        1          -0.000044261   -0.000013806   -0.000041730
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000195539 RMS     0.000060564

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000112117 RMS     0.000027863
 Search for a local minimum.
 Step number  46 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   39   40   41   42   43
                                                     44   45   46
 DE= -7.35D-06 DEPred=-2.07D-06 R= 3.55D+00
 SS=  1.41D+00  RLast= 7.32D-02 DXNew= 3.5676D+00 2.1951D-01
 Trust test= 3.55D+00 RLast= 7.32D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00016   0.00051   0.00326   0.00338   0.00381
     Eigenvalues ---    0.00642   0.00850   0.01049   0.01397   0.01609
     Eigenvalues ---    0.01628   0.01746   0.01926   0.02019   0.02244
     Eigenvalues ---    0.02348   0.02428   0.02580   0.03214   0.03371
     Eigenvalues ---    0.03440   0.03789   0.03960   0.04291   0.04596
     Eigenvalues ---    0.05193   0.05559   0.06268   0.06460   0.07369
     Eigenvalues ---    0.07692   0.07858   0.08007   0.09216   0.11105
     Eigenvalues ---    0.11849   0.12472   0.14086   0.14545   0.15263
     Eigenvalues ---    0.15986   0.16030   0.16432   0.16812   0.17807
     Eigenvalues ---    0.21090   0.22724   0.24208   0.24456   0.24514
     Eigenvalues ---    0.25027   0.25118   0.25722   0.26076   0.26636
     Eigenvalues ---    0.28784   0.29749   0.31048   0.32098   0.34105
     Eigenvalues ---    0.34298   0.34829   0.34998   0.35851   0.36538
     Eigenvalues ---    0.38279   0.40572   0.42962   0.43663   0.43983
     Eigenvalues ---    0.44864   0.45197   0.45308   0.46512   0.46903
     Eigenvalues ---    0.49065   0.50793   0.52031   0.53010   0.53108
     Eigenvalues ---    0.53602   0.55656   0.57655   0.61260   0.68205
     Eigenvalues ---    0.87404   0.980931000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43   42
 RFO step:  Lambda=-6.02534972D-07.
 DIIS coeffs:      1.20279      0.48542     -0.75523     -0.29759      0.36461
 Iteration  1 RMS(Cart)=  0.00699590 RMS(Int)=  0.00017295
 Iteration  2 RMS(Cart)=  0.00013450 RMS(Int)=  0.00006663
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00006663
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70487   0.00009  -0.00052   0.00011  -0.00041   2.70445
    R2        2.68830   0.00003   0.00017   0.00002   0.00020   2.68849
    R3        2.66315   0.00005  -0.00023   0.00023   0.00001   2.66315
    R4        1.82529   0.00000  -0.00013   0.00003  -0.00010   1.82519
    R5        2.67834  -0.00005   0.00006  -0.00012  -0.00006   2.67828
    R6        1.82247   0.00001   0.00000   0.00002   0.00002   1.82249
    R7        2.34067  -0.00006  -0.00001  -0.00002  -0.00003   2.34064
    R8        2.71475   0.00004  -0.00003  -0.00009  -0.00012   2.71463
    R9        2.64874  -0.00002  -0.00017   0.00000  -0.00017   2.64857
   R10        2.68560   0.00002  -0.00003  -0.00005  -0.00007   2.68553
   R11        2.64201   0.00000  -0.00007  -0.00002  -0.00009   2.64192
   R12        2.53740  -0.00002  -0.00002   0.00001  -0.00002   2.53738
   R13        2.61150  -0.00003  -0.00008  -0.00003  -0.00012   2.61138
   R14        2.56354   0.00010   0.00012   0.00011   0.00024   2.56378
   R15        2.68959   0.00003   0.00000   0.00009   0.00010   2.68968
   R16        2.66099   0.00005  -0.00008   0.00008  -0.00001   2.66099
   R17        1.88423   0.00001  -0.00003   0.00004   0.00001   1.88424
   R18        2.67031  -0.00001  -0.00061  -0.00007  -0.00067   2.66964
   R19        1.88591   0.00002  -0.00023   0.00000  -0.00023   1.88568
   R20        1.88189   0.00002  -0.00024   0.00001  -0.00023   1.88165
   R21        2.89523  -0.00003  -0.00027   0.00035   0.00005   2.89528
   R22        2.89597  -0.00004  -0.00001  -0.00014  -0.00006   2.89591
   R23        2.12306   0.00001  -0.00006  -0.00002  -0.00008   2.12298
   R24        2.12907  -0.00001  -0.00014  -0.00003  -0.00016   2.12891
   R25        2.13734  -0.00002  -0.00008  -0.00008  -0.00016   2.13718
   R26        2.72123   0.00000   0.00012   0.00001   0.00013   2.72137
   R27        2.73704  -0.00006  -0.00007  -0.00004  -0.00011   2.73693
   R28        2.12086   0.00004  -0.00042   0.00023  -0.00016   2.12070
   R29        2.12243   0.00002   0.00040  -0.00005   0.00034   2.12277
   R30        4.98337   0.00002   0.00287   0.00877   0.01161   4.99498
   R31        5.34593  -0.00002  -0.00654  -0.00104  -0.00768   5.33825
   R32        2.12124  -0.00008  -0.00028   0.00020   0.00012   2.12135
   R33        2.12193   0.00001  -0.00013   0.00005  -0.00008   2.12185
   R34        2.07044  -0.00001  -0.00003  -0.00001  -0.00004   2.07040
    A1        2.01372   0.00007   0.00003   0.00008   0.00011   2.01383
    A2        1.86929   0.00003   0.00014   0.00017   0.00031   1.86960
    A3        1.85889  -0.00003   0.00005  -0.00026  -0.00021   1.85869
    A4        2.22663   0.00002   0.00006  -0.00003   0.00001   2.22665
    A5        2.21144  -0.00002   0.00026  -0.00002   0.00021   2.21166
    A6        1.84200   0.00000   0.00018   0.00003   0.00020   1.84220
    A7        1.83178  -0.00001   0.00008  -0.00001   0.00007   1.83185
    A8        1.99587  -0.00001  -0.00004  -0.00002  -0.00005   1.99582
    A9        2.14372   0.00002   0.00011   0.00004   0.00015   2.14387
   A10        2.04046  -0.00003  -0.00006  -0.00011  -0.00018   2.04028
   A11        2.09598   0.00001   0.00024   0.00001   0.00024   2.09622
   A12        2.00117   0.00003   0.00075   0.00022   0.00097   2.00213
   A13        2.01595   0.00004   0.00101   0.00027   0.00127   2.01721
   A14        1.99036  -0.00003   0.00111   0.00006   0.00116   1.99151
   A15        1.85045   0.00000   0.00108  -0.00010   0.00099   1.85144
   A16        1.89941  -0.00002  -0.00024  -0.00020  -0.00051   1.89890
   A17        1.93985   0.00001   0.00052  -0.00010   0.00042   1.94027
   A18        1.92860   0.00002  -0.00164   0.00073  -0.00090   1.92770
   A19        1.92019  -0.00001   0.00024  -0.00041  -0.00020   1.91999
   A20        1.92412   0.00000   0.00006   0.00009   0.00020   1.92433
   A21        1.97577   0.00000  -0.00019   0.00001  -0.00018   1.97559
   A22        1.93830   0.00001  -0.00018   0.00012  -0.00006   1.93824
   A23        1.80241  -0.00001  -0.00012  -0.00003  -0.00015   1.80226
   A24        1.90318  -0.00001   0.00021  -0.00013   0.00009   1.90327
   A25        1.89195   0.00000   0.00042  -0.00004   0.00038   1.89232
   A26        1.95081   0.00000  -0.00014   0.00007  -0.00007   1.95074
   A27        2.24894  -0.00003   0.00002  -0.00005  -0.00003   2.24891
   A28        1.84598   0.00000  -0.00009  -0.00003  -0.00011   1.84587
   A29        2.18820   0.00003   0.00008   0.00008   0.00015   2.18835
   A30        1.92718   0.00001  -0.00002   0.00001  -0.00001   1.92717
   A31        2.27690  -0.00002   0.00007   0.00000   0.00007   2.27697
   A32        2.07909   0.00002  -0.00004  -0.00001  -0.00006   2.07904
   A33        1.94911  -0.00007   0.00018  -0.00041   0.00015   1.94926
   A34        1.92735   0.00003  -0.00026  -0.00021  -0.00084   1.92651
   A35        1.84019   0.00004   0.00102   0.00020   0.00125   1.84144
   A36        2.89370  -0.00011  -0.00375  -0.00621  -0.01000   2.88370
   A37        1.91853  -0.00001   0.00022   0.00006   0.00021   1.91873
   A38        1.90048   0.00001  -0.00027  -0.00016  -0.00042   1.90006
   A39        0.98141  -0.00003  -0.00095  -0.00267  -0.00352   0.97789
   A40        1.92678   0.00001  -0.00089   0.00054  -0.00033   1.92645
   A41        1.23752   0.00000  -0.00354  -0.00275  -0.00636   1.23116
   A42        1.51321   0.00005   0.00460   0.00702   0.01165   1.52487
   A43        1.86334   0.00000  -0.00007   0.00008   0.00008   1.86343
   A44        1.95997   0.00001  -0.00834  -0.00851  -0.01689   1.94308
   A45        1.92598   0.00003  -0.00020   0.00059   0.00035   1.92633
   A46        1.92345   0.00000  -0.00006   0.00015   0.00009   1.92354
   A47        0.87277   0.00000   0.00184   0.00049   0.00233   0.87509
   A48        1.92753   0.00001  -0.00013  -0.00044  -0.00056   1.92697
   A49        1.92115   0.00000   0.00002   0.00003  -0.00006   1.92109
   A50        1.08140   0.00001   0.00051   0.00149   0.00196   1.08336
   A51        2.38888  -0.00001   0.00844   0.00825   0.01674   2.40563
   A52        1.90234  -0.00003   0.00043  -0.00039   0.00009   1.90243
   A53        1.97738   0.00000  -0.00013   0.00000  -0.00013   1.97725
   A54        2.11155   0.00000  -0.00020   0.00015  -0.00005   2.11150
   A55        2.19420   0.00000   0.00034  -0.00015   0.00019   2.19439
   A56        2.05129  -0.00001  -0.00005  -0.00005  -0.00010   2.05119
   A57        2.24500   0.00002   0.00008   0.00006   0.00015   2.24515
   A58        1.98688   0.00000  -0.00003  -0.00001  -0.00004   1.98684
   A59        2.17176  -0.00005  -0.00006  -0.00008  -0.00013   2.17163
   A60        2.06337  -0.00002  -0.00021  -0.00005  -0.00025   2.06312
   A61        2.04705   0.00007   0.00024   0.00013   0.00037   2.04742
   A62        1.09258   0.00000   0.00144   0.00111   0.00262   1.09521
   A63        1.24873  -0.00001  -0.00261  -0.00313  -0.00570   1.24303
    D1       -2.69081   0.00003   0.00040   0.00061   0.00102  -2.68979
    D2        1.51763   0.00001   0.00187  -0.00008   0.00180   1.51943
    D3       -0.60454   0.00002   0.00162   0.00000   0.00161  -0.60292
    D4        1.47454  -0.00001  -0.00369   0.00023  -0.00346   1.47108
    D5       -0.67319   0.00000  -0.00369   0.00029  -0.00340  -0.67658
    D6       -2.76664  -0.00001  -0.00336   0.00016  -0.00319  -2.76983
    D7       -1.03202   0.00003   0.00488  -0.00126   0.00379  -1.02823
    D8        1.10844  -0.00001   0.00510  -0.00162   0.00357   1.11201
    D9       -3.09340   0.00004   0.00449  -0.00097   0.00347  -3.08994
   D10       -0.51125  -0.00005   0.02356   0.01404   0.03740  -0.47385
   D11       -3.12540   0.00003   0.00082  -0.00215  -0.00137  -3.12677
   D12       -2.20056   0.00003   0.00206  -0.00217  -0.00012  -2.20067
   D13       -1.03018   0.00005   0.00051  -0.00231  -0.00180  -1.03198
   D14        1.07167   0.00003   0.00087  -0.00232  -0.00139   1.07028
   D15       -1.74586   0.00001  -0.00399   0.00122  -0.00278  -1.74864
   D16        0.42115   0.00001  -0.00421   0.00129  -0.00292   0.41823
   D17        2.54865   0.00002  -0.00400   0.00127  -0.00272   2.54593
   D18        1.29859   0.00000   0.00318   0.00089   0.00408   1.30267
   D19       -2.81758   0.00001   0.00297   0.00096   0.00393  -2.81364
   D20       -0.69008   0.00001   0.00318   0.00095   0.00413  -0.68595
   D21       -0.06616   0.00000   0.00575  -0.00012   0.00563  -0.06052
   D22        3.08716  -0.00001   0.00539  -0.00037   0.00502   3.09218
   D23       -3.12696   0.00001  -0.00022   0.00015  -0.00007  -3.12703
   D24        0.02636   0.00000  -0.00059  -0.00009  -0.00068   0.02568
   D25       -3.09048   0.00000  -0.00523   0.00041  -0.00482  -3.09530
   D26        0.06222   0.00001  -0.00603   0.00027  -0.00576   0.05646
   D27       -0.02875  -0.00001   0.00067   0.00014   0.00081  -0.02794
   D28        3.12395   0.00000  -0.00013   0.00000  -0.00013   3.12382
   D29        0.00022  -0.00001   0.00004   0.00006   0.00010   0.00032
   D30       -3.13621  -0.00001  -0.00111   0.00016  -0.00095  -3.13716
   D31        0.01764   0.00001  -0.00044  -0.00013  -0.00056   0.01708
   D32       -3.13568   0.00000   0.00040   0.00003   0.00043  -3.13526
   D33       -3.10427  -0.00001  -0.00133  -0.00006  -0.00138  -3.10565
   D34        0.02349   0.00000  -0.00090   0.00023  -0.00067   0.02282
   D35       -0.04078  -0.00001   0.00055  -0.00004   0.00051  -0.04027
   D36        3.05118   0.00002   0.00002   0.00017   0.00019   3.05137
   D37        3.11618   0.00000   0.00013   0.00003   0.00016   3.11633
   D38       -0.02910  -0.00001   0.00039   0.00001   0.00040  -0.02871
   D39        0.05823  -0.00001  -0.00372   0.00092  -0.00280   0.05543
   D40       -3.08705  -0.00001  -0.00347   0.00091  -0.00256  -3.08961
   D41        0.04698   0.00001  -0.00034  -0.00008  -0.00042   0.04656
   D42       -3.04540  -0.00002   0.00020  -0.00029  -0.00009  -3.04549
   D43        3.10236   0.00001   0.00362  -0.00100   0.00261   3.10497
   D44        0.00998  -0.00002   0.00416  -0.00122   0.00294   0.01292
   D45        0.17731   0.00001   0.00400   0.00049   0.00449   0.18181
   D46       -3.01035   0.00003   0.00350   0.00069   0.00419  -3.00616
   D47        2.54565   0.00004   0.00777   0.00115   0.00892   2.55458
   D48       -0.64201   0.00006   0.00727   0.00135   0.00862  -0.63339
   D49        1.26099  -0.00003  -0.00299  -0.00370  -0.00693   1.25406
   D50       -0.88450  -0.00001  -0.00294  -0.00319  -0.00611  -0.89061
   D51       -2.99726  -0.00002  -0.00181  -0.00378  -0.00557  -3.00283
   D52       -1.73322   0.00002   0.00400   0.00417   0.00829  -1.72493
   D53       -2.96681  -0.00005  -0.00352  -0.00362  -0.00744  -2.97424
   D54        1.17089  -0.00002  -0.00347  -0.00311  -0.00662   1.16427
   D55       -0.94187  -0.00004  -0.00234  -0.00370  -0.00608  -0.94794
   D56        0.32218   0.00000   0.00347   0.00425   0.00778   0.32995
   D57       -0.83812  -0.00003  -0.00437  -0.00330  -0.00791  -0.84603
   D58       -2.98361  -0.00001  -0.00432  -0.00279  -0.00709  -2.99070
   D59        1.18682  -0.00002  -0.00319  -0.00338  -0.00655   1.18027
   D60        2.45086   0.00002   0.00262   0.00457   0.00730   2.45817
   D61       -2.88456   0.00000  -0.00954  -0.01026  -0.01979  -2.90436
   D62        1.56008  -0.00001   0.00129   0.00089   0.00214   1.56222
   D63        1.30441  -0.00003  -0.00918  -0.01077  -0.01995   1.28445
   D64       -0.79696   0.00000  -0.00964  -0.01002  -0.01967  -0.81663
   D65        1.37353   0.00000  -0.00977  -0.01043  -0.02019   1.35334
   D66       -0.46501  -0.00001   0.00105   0.00073   0.00174  -0.46327
   D67       -0.72069  -0.00003  -0.00942  -0.01093  -0.02035  -0.74104
   D68       -2.82205   0.00000  -0.00988  -0.01019  -0.02007  -2.84212
   D69       -0.75284   0.00000  -0.00901  -0.01046  -0.01948  -0.77232
   D70       -2.59138  -0.00001   0.00181   0.00070   0.00246  -2.58893
   D71       -2.84706  -0.00003  -0.00866  -0.01096  -0.01964  -2.86669
   D72        1.33476   0.00000  -0.00912  -0.01022  -0.01935   1.31541
   D73       -0.01742   0.00001   0.00036   0.00002   0.00038  -0.01704
   D74        3.11967   0.00001   0.00136  -0.00006   0.00130   3.12097
   D75        3.13537   0.00000   0.00002  -0.00021  -0.00020   3.13517
   D76       -0.01072   0.00000   0.00102  -0.00030   0.00072  -0.01000
   D77        0.00240  -0.00001   0.00084   0.00003   0.00087   0.00328
   D78       -3.13500   0.00000   0.00055   0.00004   0.00060  -3.13440
   D79       -3.13365  -0.00001  -0.00039   0.00014  -0.00026  -3.13391
   D80        0.01213   0.00000  -0.00068   0.00015  -0.00053   0.01160
   D81       -2.71263   0.00010   0.00004   0.00187   0.00174  -2.71090
   D82       -0.55439   0.00002   0.00024   0.00125   0.00150  -0.55289
   D83        1.54249   0.00003  -0.00051   0.00143   0.00090   1.54339
   D84        0.16662  -0.00002  -0.00458  -0.00518  -0.00980   0.15682
   D85       -1.03081   0.00004  -0.02780  -0.02547  -0.05311  -1.08392
   D86       -0.44100  -0.00001  -0.00575  -0.00631  -0.01207  -0.45307
   D87       -2.73966  -0.00004  -0.01130  -0.01254  -0.02395  -2.76361
   D88        1.57278  -0.00003  -0.00928  -0.01088  -0.02022   1.55256
   D89       -0.93153  -0.00001  -0.00924  -0.00915  -0.01832  -0.94985
   D90        0.70214  -0.00002  -0.00177  -0.00193  -0.00372   0.69842
   D91       -2.71128  -0.00004  -0.01281  -0.01419  -0.02703  -2.73831
   D92        2.03027  -0.00001  -0.00946  -0.01054  -0.01985   2.01042
   D93       -1.66786  -0.00001   0.00486   0.00455   0.00941  -1.65845
   D94        0.38825   0.00001   0.00457   0.00474   0.00939   0.39764
   D95        0.16694  -0.00001  -0.00454  -0.00521  -0.00984   0.15710
   D96        2.50085  -0.00001   0.00478   0.00425   0.00902   2.50987
         Item               Value     Threshold  Converged?
 Maximum Force            0.000112     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.034197     0.001800     NO 
 RMS     Displacement     0.007019     0.001200     NO 
 Predicted change in Energy=-3.712719D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.398096    1.353556    0.271998
      2          8           0        2.566063   -0.406886    2.586184
      3          8           0        3.963418   -1.546027   -1.199429
      4          8           0       -4.003301   -0.611381    1.375783
      5          7           0        0.021513    1.399098    0.054787
      6          7           0       -1.766931    1.575290    1.504523
      7          7           0       -0.635044   -0.732621   -1.097895
      8          7           0       -2.761702   -1.601332   -0.257570
      9          7           0       -1.610904   -2.658653   -2.091042
     10          6           0        2.820573   -0.011742    0.197015
     11          6           0        1.289600    1.695077   -0.551802
     12          6           0       -0.803898    0.292393   -0.186610
     13          6           0       -1.916931    0.430116    0.716736
     14          6           0        3.500624   -0.319610    1.534972
     15          6           0        3.818557   -0.157198   -0.956794
     16          6           0       -0.608292    2.122583    1.103357
     17          6           0       -2.972801   -0.560882    0.690449
     18          6           0       -1.644765   -1.638608   -1.114251
     19          1           0        1.945523   -0.699341    0.043411
     20          1           0        1.350740    1.174267   -1.548888
     21          1           0        1.381562    2.817224   -0.658400
     22          1           0        4.271624    0.463736    1.761502
     23          1           0        3.979671   -1.333837    1.474034
     24          1           0        4.807174    0.296107   -0.678730
     25          1           0        3.425193    0.357823   -1.873735
     26          1           0       -0.159711    3.037555    1.505802
     27          1           0       -3.483099   -2.283899   -0.346369
     28          1           0        2.105681    0.441128    2.628466
     29          1           0        4.602148   -1.633532   -1.916697
     30          1           0       -0.752249   -2.725335   -2.595018
     31          1           0       -1.986032   -3.536769   -1.808790
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.912529   0.000000
     3  O    3.608727   4.192984   0.000000
     4  O    6.786546   6.683071   8.424601   0.000000
     5  N    2.386922   4.017995   5.077936   4.688944   0.000000
     6  N    4.349222   4.886087   7.063347   3.130409   2.308963
     7  N    3.927936   4.891383   4.670952   4.180782   2.510771
     8  N    5.969532   6.156193   6.790979   2.278028   4.104440
     9  N    6.144417   6.662878   5.753779   4.683349   4.871828
    10  C    1.431135   2.434963   2.368582   6.950851   3.137744
    11  C    1.422690   3.986799   4.251291   6.086882   1.436523
    12  C    3.404285   4.419731   5.208924   3.673427   1.401561
    13  C    4.435087   4.928757   6.492714   2.423221   2.265981
    14  C    2.368576   1.409279   3.032364   7.511283   4.153205
    15  C    2.410398   3.766136   1.417287   8.174880   4.226452
    16  C    3.212620   4.321287   6.297782   4.367478   1.421120
    17  C    5.717229   5.856325   7.256258   1.238614   3.634764
    18  C    5.217227   5.739463   5.609594   3.580246   3.656609
    19  H    2.114583   2.633685   2.516630   6.096841   2.846996
    20  H    2.108252   4.590847   3.787903   6.356728   2.095034
    21  H    2.010300   4.724961   5.098691   6.700000   2.090323
    22  H    2.553529   2.084951   3.591831   8.353385   4.674528
    23  H    3.341908   2.023463   2.681920   8.016199   5.014998
    24  H    2.797452   4.021995   2.092010   9.092251   4.965600
    25  H    2.578873   4.605841   2.090220   8.165859   4.048270
    26  H    3.301591   4.523411   6.732584   5.301399   2.196094
    27  H    6.942759   6.979642   7.531453   2.456366   5.099774
    28  H    2.543810   0.965850   4.696036   6.324291   3.447504
    29  H    4.309400   5.091782   0.964420   9.270328   5.836592
    30  H    5.897611   6.575048   5.057268   5.550262   4.962976
    31  H    6.889523   7.059287   6.303200   4.771663   5.644992
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657895   0.000000
     8  N    3.766359   2.446115   0.000000
     9  N    5.556860   2.376603   2.409125   0.000000
    10  C    5.027269   3.760020   5.821961   5.646178   0.000000
    11  C    3.685811   3.145821   5.231245   5.453177   2.412020
    12  C    2.330920   1.381884   2.724743   3.603718   3.657384
    13  C    1.398046   2.507604   2.406177   4.185422   4.786366
    14  C    5.598098   4.919992   6.638730   6.689306   1.532116
    15  C    6.344861   4.492837   6.773052   6.084639   1.532451
    16  C    1.342724   3.605331   4.511854   5.836919   4.139314
    17  C    2.584583   2.948351   1.423319   3.740601   5.840224
    18  C    4.147534   1.356693   1.408134   1.412713   4.930046
    19  H    4.592505   2.821881   4.802306   4.587261   1.123432
    20  H    4.382238   2.789795   5.126756   4.874068   2.572004
    21  H    4.016671   4.106247   6.070498   6.402542   3.287178
    22  H    6.145383   5.803689   7.603211   7.693863   2.186149
    23  H    6.441070   5.317130   6.965351   6.761615   2.173067
    24  H    7.044271   5.554432   7.814443   7.205342   2.192780
    25  H    6.312923   4.275105   6.687895   5.874404   2.188641
    26  H    2.172873   4.606453   5.603491   6.891301   4.460183
    27  H    4.611330   3.329064   0.997094   2.586395   6.722666
    28  H    4.188877   4.772318   6.016000   6.759837   2.574512
    29  H    7.909895   5.376826   7.548511   6.299467   3.204995
    30  H    6.027536   2.495201   3.280998   0.997861   5.284326
    31  H    6.095834   3.192771   2.598820   0.995728   6.289079
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546296   0.000000
    13  C    3.673031   1.440085   0.000000
    14  C    3.647220   4.676249   5.530055   0.000000
    15  C    3.160785   4.707696   6.003454   2.517213   0.000000
    16  C    2.554272   2.247637   2.174042   4.799353   5.388749
    17  C    4.980020   2.490271   1.448319   6.532737   6.999922
    18  C    4.476639   2.301377   2.776005   5.935753   5.662795
    19  H    2.552988   2.931853   4.080146   2.187988   2.191480
    20  H    1.126570   2.697400   4.045304   4.045227   2.865920
    21  H    1.130945   3.372477   4.297598   4.375046   3.856834
    22  H    3.969892   5.439248   6.276216   1.122224   2.824883
    23  H    4.529328   5.318355   6.201206   1.123324   2.705432
    24  H    3.787684   5.632612   6.868688   2.643228   1.122572
    25  H    2.845437   4.553667   5.937513   3.476189   1.122837
    26  H    2.852453   3.288640   3.241788   4.966836   5.665461
    27  H    6.217162   3.720338   3.308919   7.494682   7.629525
    28  H    3.514610   4.051225   4.453790   1.928812   4.018212
    29  H    4.890353   5.993974   7.327483   3.854059   1.927431
    30  H    5.280523   3.861318   4.720283   6.397755   5.492847
    31  H    6.299364   4.323353   4.703108   7.185698   6.770572
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600330   0.000000
    18  C    4.487607   2.486385   0.000000
    19  H    3.950786   4.962634   3.887489   0.000000
    20  H    3.430964   5.168982   4.132096   2.529740   0.000000
    21  H    2.746968   5.673753   5.405636   3.629989   1.869018
    22  H    5.196009   7.394504   6.906045   3.116942   4.471588
    23  H    5.756184   7.039057   6.198902   2.566521   4.726513
    24  H    5.986578   7.945885   6.749838   3.114715   3.670868
    25  H    5.314740   6.953660   5.501547   2.642436   2.252879
    26  H    1.095611   4.639723   5.562065   4.531555   3.883869
    27  H    5.457407   2.074652   2.094162   5.668570   6.063906
    28  H    3.538206   5.527288   5.692018   2.829987   4.307866
    29  H    7.097733   8.082551   6.298243   3.431092   4.311690
    30  H    6.099263   4.517743   2.042115   4.282982   4.552345
    31  H    6.512068   4.009465   2.049845   5.190257   5.778880
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.443792   0.000000
    23  H    5.341232   1.843676   0.000000
    24  H    4.253382   2.503926   2.824159   0.000000
    25  H    3.420836   3.733981   3.791665   1.828037   0.000000
    26  H    2.666053   5.130951   6.020346   6.079281   5.608366
    27  H    7.055760   8.492840   7.740118   8.688815   7.552221
    28  H    4.119911   2.333119   2.827552   4.272779   4.692320
    29  H    5.636020   4.246990   3.460398   2.301761   2.313561
    30  H    6.246888   7.374872   6.394101   6.611237   5.241864
    31  H    7.282673   8.240708   7.156777   7.881346   6.667340
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541660   0.000000
    28  H    3.624060   6.892740   0.000000
    29  H    7.497190   8.261968   5.585254   0.000000
    30  H    7.097798   3.564945   6.743815   5.506516   0.000000
    31  H    7.585757   2.439174   7.228763   6.858431   1.672961
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.280702   -1.053796   -0.686192
      2          8           0       -2.261061   -1.207426    2.222216
      3          8           0       -3.542744    2.216898    0.169802
      4          8           0        4.291559   -0.772682    0.982212
      5          7           0        0.078045   -1.130112   -1.043804
      6          7           0        1.842299   -2.340794   -0.176066
      7          7           0        0.947795    1.181530   -0.592346
      8          7           0        3.154569    1.131467    0.461750
      9          7           0        2.114357    3.209402   -0.173884
     10          6           0       -2.560578    0.061553    0.165757
     11          6           0       -1.215211   -0.863670   -1.609571
     12          6           0        1.012412   -0.198674   -0.570777
     13          6           0        2.107504   -0.974121   -0.047995
     14          6           0       -3.202141   -0.520288    1.429576
     15          6           0       -3.541031    0.996378   -0.550635
     16          6           0        0.632529   -2.406309   -0.754920
     17          6           0        3.259706   -0.287489    0.498444
     18          6           0        2.045366    1.800871   -0.089983
     19          1           0       -1.619767    0.614773    0.432068
     20          1           0       -1.224791    0.181919   -2.028871
     21          1           0       -1.422445   -1.637582   -2.407789
     22          1           0       -4.049136   -1.201309    1.149942
     23          1           0       -3.574389    0.324350    2.069790
     24          1           0       -4.570393    0.548693   -0.563367
     25          1           0       -3.204953    1.170399   -1.607769
     26          1           0        0.093108   -3.325855   -1.007550
     27          1           0        3.942180    1.650673    0.784692
     28          1           0       -1.890314   -1.912621    1.676219
     29          1           0       -4.170779    2.797232   -0.276169
     30          1           0        1.265930    3.652597   -0.455800
     31          1           0        2.578550    3.662822    0.581370
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6065482      0.2695137      0.2235223
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.9708682368 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144057947778     A.U. after   12 cycles
             Convg  =    0.5543D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000058831    0.000182454    0.000022686
      2        8          -0.000147277   -0.000210808   -0.000096273
      3        8          -0.000066304    0.000044009   -0.000083469
      4        8           0.000034580   -0.000021392   -0.000012770
      5        7          -0.000074636    0.000046847   -0.000138066
      6        7          -0.000028774    0.000066007    0.000018319
      7        7           0.000082755    0.000048545   -0.000025250
      8        7           0.000021046   -0.000055204    0.000106109
      9        7           0.000049791    0.000030850    0.000047550
     10        6           0.000183624   -0.000290577    0.000002286
     11        6           0.000091357   -0.000026021    0.000106952
     12        6          -0.000066724   -0.000015890    0.000070164
     13        6           0.000051603   -0.000103666   -0.000013339
     14        6           0.000140928    0.000147490    0.000151767
     15        6           0.000110566   -0.000055787    0.000088826
     16        6           0.000000888   -0.000048117    0.000054257
     17        6          -0.000033180    0.000095888    0.000016120
     18        6          -0.000132402    0.000001430   -0.000095935
     19        1           0.000007658    0.000012235   -0.000018211
     20        1           0.000005524   -0.000018526   -0.000030017
     21        1           0.000008944    0.000027857    0.000021285
     22        1           0.000137339    0.000057546   -0.000081439
     23        1          -0.000180939    0.000042960    0.000101606
     24        1          -0.000167231    0.000003225   -0.000168816
     25        1          -0.000010277    0.000025869   -0.000006168
     26        1          -0.000020072    0.000016035   -0.000005642
     27        1          -0.000021715    0.000023673   -0.000021732
     28        1           0.000009972    0.000050183   -0.000021627
     29        1           0.000060695   -0.000004511    0.000048971
     30        1           0.000027270   -0.000039010   -0.000012745
     31        1          -0.000016179   -0.000033593   -0.000025400
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000290577 RMS     0.000082478

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000197545 RMS     0.000036592
 Search for a local minimum.
 Step number  47 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   41   42   43   44   45
                                                     46   47
 DE= -3.56D-06 DEPred=-3.71D-06 R= 9.58D-01
 SS=  1.41D+00  RLast= 1.14D-01 DXNew= 3.5676D+00 3.4253D-01
 Trust test= 9.58D-01 RLast= 1.14D-01 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00023   0.00047   0.00306   0.00337   0.00361
     Eigenvalues ---    0.00625   0.00870   0.00959   0.01377   0.01505
     Eigenvalues ---    0.01626   0.01752   0.01931   0.02027   0.02245
     Eigenvalues ---    0.02302   0.02429   0.02491   0.03201   0.03345
     Eigenvalues ---    0.03489   0.03772   0.03954   0.04264   0.04544
     Eigenvalues ---    0.05088   0.05524   0.06129   0.06448   0.07327
     Eigenvalues ---    0.07661   0.07856   0.07976   0.09221   0.11154
     Eigenvalues ---    0.11819   0.12477   0.14198   0.14541   0.15287
     Eigenvalues ---    0.15984   0.16029   0.16385   0.16883   0.17879
     Eigenvalues ---    0.21052   0.22783   0.24209   0.24408   0.24515
     Eigenvalues ---    0.25028   0.25119   0.25684   0.26165   0.26704
     Eigenvalues ---    0.28814   0.29658   0.31042   0.32087   0.34102
     Eigenvalues ---    0.34287   0.34847   0.34995   0.35856   0.36921
     Eigenvalues ---    0.38422   0.40531   0.42957   0.43689   0.44032
     Eigenvalues ---    0.44859   0.45221   0.45309   0.46652   0.46905
     Eigenvalues ---    0.49061   0.50783   0.52033   0.53008   0.53103
     Eigenvalues ---    0.53612   0.55625   0.57680   0.61184   0.67809
     Eigenvalues ---    0.87451   0.980991000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-6.75802217D-07.
 DIIS coeffs:      1.39504     -0.03205     -1.07544      0.75626     -0.04381
 Iteration  1 RMS(Cart)=  0.00215336 RMS(Int)=  0.00007297
 Iteration  2 RMS(Cart)=  0.00000802 RMS(Int)=  0.00007201
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00007201
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70445   0.00020   0.00001   0.00016   0.00017   2.70462
    R2        2.68849  -0.00002   0.00018  -0.00014   0.00004   2.68854
    R3        2.66315   0.00001   0.00023  -0.00030  -0.00008   2.66308
    R4        1.82519   0.00004   0.00000   0.00003   0.00003   1.82522
    R5        2.67828  -0.00003  -0.00017   0.00018   0.00001   2.67829
    R6        1.82249   0.00000   0.00000   0.00003   0.00002   1.82251
    R7        2.34064  -0.00003  -0.00002  -0.00001  -0.00003   2.34061
    R8        2.71463   0.00009  -0.00002   0.00015   0.00013   2.71476
    R9        2.64857   0.00004  -0.00005   0.00010   0.00005   2.64862
   R10        2.68553   0.00005   0.00001   0.00010   0.00011   2.68564
   R11        2.64192   0.00003  -0.00005   0.00010   0.00005   2.64198
   R12        2.53738  -0.00001  -0.00004  -0.00002  -0.00006   2.53732
   R13        2.61138   0.00002  -0.00012   0.00005  -0.00007   2.61131
   R14        2.56378   0.00009   0.00021   0.00004   0.00025   2.56403
   R15        2.68968   0.00002   0.00010  -0.00002   0.00009   2.68977
   R16        2.66099   0.00005   0.00011  -0.00008   0.00003   2.66101
   R17        1.88424   0.00000   0.00002  -0.00003  -0.00001   1.88422
   R18        2.66964   0.00003  -0.00036  -0.00010  -0.00047   2.66917
   R19        1.88568   0.00003  -0.00006  -0.00002  -0.00008   1.88561
   R20        1.88165   0.00003  -0.00009  -0.00002  -0.00011   1.88154
   R21        2.89528  -0.00007   0.00031  -0.00029  -0.00010   2.89518
   R22        2.89591   0.00001  -0.00026   0.00003  -0.00027   2.89564
   R23        2.12298  -0.00001   0.00008  -0.00004   0.00003   2.12301
   R24        2.12891   0.00004  -0.00008   0.00007  -0.00001   2.12890
   R25        2.13718   0.00003  -0.00007   0.00010   0.00003   2.13721
   R26        2.72137  -0.00002   0.00007  -0.00007   0.00000   2.72136
   R27        2.73693  -0.00004  -0.00014  -0.00001  -0.00015   2.73678
   R28        2.12070   0.00010  -0.00021   0.00014  -0.00023   2.12047
   R29        2.12277  -0.00012   0.00002  -0.00013  -0.00012   2.12266
   R30        4.99498   0.00005  -0.00118   0.00478   0.00364   4.99862
   R31        5.33825  -0.00001  -0.00215  -0.00078  -0.00272   5.33554
   R32        2.12135  -0.00010  -0.00044  -0.00006  -0.00074   2.12061
   R33        2.12185   0.00002   0.00012   0.00005   0.00017   2.12202
   R34        2.07040   0.00000  -0.00004   0.00002  -0.00001   2.07039
    A1        2.01383   0.00007   0.00019   0.00005   0.00024   2.01407
    A2        1.86960  -0.00007   0.00013  -0.00050  -0.00037   1.86923
    A3        1.85869   0.00000  -0.00026   0.00037   0.00011   1.85879
    A4        2.22665   0.00005   0.00004   0.00009   0.00014   2.22679
    A5        2.21166  -0.00002  -0.00006  -0.00007  -0.00012   2.21154
    A6        1.84220  -0.00003   0.00002  -0.00008  -0.00006   1.84214
    A7        1.83185  -0.00002   0.00000  -0.00003  -0.00003   1.83182
    A8        1.99582  -0.00001  -0.00002  -0.00005  -0.00006   1.99576
    A9        2.14387   0.00000   0.00008  -0.00005   0.00004   2.14391
   A10        2.04028  -0.00001  -0.00018   0.00005  -0.00013   2.04015
   A11        2.09622   0.00000   0.00014  -0.00004   0.00010   2.09632
   A12        2.00213   0.00002   0.00061   0.00008   0.00069   2.00282
   A13        2.01721   0.00004   0.00083   0.00012   0.00095   2.01816
   A14        1.99151  -0.00004   0.00055   0.00003   0.00058   1.99209
   A15        1.85144  -0.00006  -0.00013  -0.00041  -0.00061   1.85083
   A16        1.89890   0.00001   0.00012   0.00008   0.00026   1.89916
   A17        1.94027   0.00001   0.00000  -0.00006  -0.00003   1.94024
   A18        1.92770   0.00006   0.00057   0.00022   0.00092   1.92861
   A19        1.91999  -0.00002  -0.00026   0.00006  -0.00020   1.91979
   A20        1.92433  -0.00001  -0.00029   0.00009  -0.00032   1.92400
   A21        1.97559   0.00010  -0.00008   0.00030   0.00023   1.97582
   A22        1.93824  -0.00003  -0.00006   0.00001  -0.00005   1.93819
   A23        1.80226  -0.00004  -0.00005  -0.00010  -0.00015   1.80211
   A24        1.90327  -0.00001   0.00003  -0.00006  -0.00002   1.90325
   A25        1.89232  -0.00003   0.00005  -0.00013  -0.00008   1.89224
   A26        1.95074   0.00002   0.00011  -0.00002   0.00008   1.95082
   A27        2.24891  -0.00002  -0.00009   0.00000  -0.00009   2.24882
   A28        1.84587   0.00001  -0.00004   0.00004   0.00000   1.84587
   A29        2.18835   0.00001   0.00013  -0.00004   0.00009   2.18844
   A30        1.92717   0.00001   0.00002   0.00001   0.00003   1.92721
   A31        2.27697  -0.00004   0.00001  -0.00007  -0.00006   2.27691
   A32        2.07904   0.00003  -0.00003   0.00006   0.00003   2.07907
   A33        1.94926  -0.00002  -0.00102  -0.00004  -0.00137   1.94789
   A34        1.92651   0.00005   0.00078   0.00042   0.00153   1.92804
   A35        1.84144  -0.00004  -0.00010  -0.00045  -0.00058   1.84086
   A36        2.88370  -0.00006  -0.00129  -0.00261  -0.00386   2.87984
   A37        1.91873  -0.00004   0.00041  -0.00009   0.00038   1.91911
   A38        1.90006   0.00003  -0.00008   0.00002  -0.00009   1.89997
   A39        0.97789  -0.00005   0.00044  -0.00141  -0.00093   0.97696
   A40        1.92645   0.00002  -0.00002   0.00012   0.00008   1.92653
   A41        1.23116  -0.00003  -0.00104  -0.00119  -0.00229   1.22887
   A42        1.52487   0.00008   0.00127   0.00323   0.00449   1.52936
   A43        1.86343   0.00001   0.00003   0.00008   0.00006   1.86349
   A44        1.94308   0.00003   0.00391  -0.00504  -0.00112   1.94196
   A45        1.92633   0.00003   0.00044  -0.00004   0.00031   1.92665
   A46        1.92354  -0.00001  -0.00028  -0.00006  -0.00030   1.92324
   A47        0.87509  -0.00001   0.00086   0.00013   0.00088   0.87597
   A48        1.92697  -0.00002   0.00064  -0.00013   0.00077   1.92775
   A49        1.92109   0.00002  -0.00032   0.00020  -0.00030   1.92079
   A50        1.08336   0.00000  -0.00063   0.00121   0.00042   1.08378
   A51        2.40563  -0.00003  -0.00352   0.00501   0.00146   2.40709
   A52        1.90243  -0.00003  -0.00050  -0.00004  -0.00053   1.90190
   A53        1.97725   0.00002   0.00001   0.00004   0.00005   1.97730
   A54        2.11150   0.00000   0.00003  -0.00003   0.00000   2.11149
   A55        2.19439  -0.00003  -0.00004  -0.00001  -0.00005   2.19434
   A56        2.05119  -0.00002  -0.00010  -0.00006  -0.00015   2.05104
   A57        2.24515   0.00001   0.00011   0.00007   0.00018   2.24533
   A58        1.98684   0.00001  -0.00001  -0.00001  -0.00002   1.98682
   A59        2.17163  -0.00003  -0.00015   0.00007  -0.00008   2.17155
   A60        2.06312  -0.00003  -0.00025  -0.00003  -0.00028   2.06284
   A61        2.04742   0.00006   0.00038   0.00000   0.00039   2.04780
   A62        1.09521   0.00003   0.00139   0.00041   0.00174   1.09695
   A63        1.24303   0.00000   0.00100  -0.00198  -0.00095   1.24208
    D1       -2.68979   0.00004   0.00037  -0.00070  -0.00028  -2.69007
    D2        1.51943   0.00000  -0.00029  -0.00079  -0.00116   1.51827
    D3       -0.60292  -0.00001  -0.00001  -0.00092  -0.00091  -0.60383
    D4        1.47108   0.00002   0.00035  -0.00015   0.00020   1.47128
    D5       -0.67658  -0.00001   0.00041  -0.00031   0.00010  -0.67648
    D6       -2.76983   0.00001   0.00034  -0.00022   0.00012  -2.76971
    D7       -1.02823   0.00003  -0.00062  -0.00047  -0.00125  -1.02948
    D8        1.11201   0.00000  -0.00025  -0.00031  -0.00064   1.11136
    D9       -3.08994   0.00003   0.00007  -0.00021  -0.00008  -3.09002
   D10       -0.47385  -0.00007   0.00013   0.00387   0.00419  -0.46966
   D11       -3.12677   0.00004   0.00710  -0.00009   0.00683  -3.11993
   D12       -2.20067   0.00003   0.00798  -0.00035   0.00770  -2.19297
   D13       -1.03198   0.00004   0.00814  -0.00023   0.00798  -1.02400
   D14        1.07028   0.00002   0.00762  -0.00035   0.00732   1.07760
   D15       -1.74864   0.00001   0.00049   0.00061   0.00110  -1.74754
   D16        0.41823   0.00002   0.00038   0.00079   0.00117   0.41941
   D17        2.54593   0.00002   0.00056   0.00064   0.00121   2.54714
   D18        1.30267  -0.00001   0.00103  -0.00050   0.00053   1.30320
   D19       -2.81364   0.00000   0.00092  -0.00032   0.00060  -2.81304
   D20       -0.68595   0.00000   0.00110  -0.00047   0.00064  -0.68531
   D21       -0.06052  -0.00002   0.00042  -0.00091  -0.00049  -0.06102
   D22        3.09218  -0.00002   0.00015  -0.00040  -0.00025   3.09193
   D23       -3.12703   0.00000  -0.00003   0.00001  -0.00002  -3.12704
   D24        0.02568   0.00000  -0.00030   0.00052   0.00023   0.02591
   D25       -3.09530   0.00000  -0.00029   0.00024  -0.00005  -3.09535
   D26        0.05646   0.00002  -0.00040   0.00104   0.00064   0.05711
   D27       -0.02794  -0.00001   0.00016  -0.00067  -0.00051  -0.02845
   D28        3.12382   0.00001   0.00005   0.00014   0.00019   3.12400
   D29        0.00032  -0.00001  -0.00025  -0.00014  -0.00039  -0.00007
   D30       -3.13716   0.00000  -0.00035   0.00007  -0.00028  -3.13744
   D31        0.01708   0.00001   0.00005   0.00050   0.00055   0.01763
   D32       -3.13526  -0.00001   0.00017  -0.00035  -0.00018  -3.13543
   D33       -3.10565   0.00000  -0.00073   0.00068  -0.00006  -3.10571
   D34        0.02282   0.00000  -0.00042   0.00007  -0.00035   0.02247
   D35       -0.04027  -0.00001   0.00040  -0.00031   0.00009  -0.04018
   D36        3.05137   0.00003   0.00005   0.00072   0.00077   3.05214
   D37        3.11633   0.00000   0.00014  -0.00034  -0.00020   3.11613
   D38       -0.02871  -0.00001  -0.00012  -0.00027  -0.00040  -0.02910
   D39        0.05543   0.00002  -0.00056   0.00024  -0.00032   0.05510
   D40       -3.08961   0.00000  -0.00083   0.00031  -0.00052  -3.09013
   D41        0.04656   0.00001  -0.00014   0.00044   0.00030   0.04686
   D42       -3.04549  -0.00002   0.00022  -0.00058  -0.00036  -3.04585
   D43        3.10497  -0.00001   0.00057  -0.00016   0.00041   3.10538
   D44        0.01292  -0.00004   0.00093  -0.00118  -0.00025   0.01268
   D45        0.18181   0.00000   0.00322   0.00048   0.00369   0.18550
   D46       -3.00616   0.00003   0.00288   0.00144   0.00432  -3.00184
   D47        2.55458   0.00001   0.00576   0.00076   0.00652   2.56110
   D48       -0.63339   0.00004   0.00542   0.00172   0.00714  -0.62624
   D49        1.25406  -0.00002  -0.00401  -0.00050  -0.00431   1.24974
   D50       -0.89061  -0.00005  -0.00459  -0.00096  -0.00558  -0.89620
   D51       -3.00283  -0.00007  -0.00476  -0.00106  -0.00586  -3.00869
   D52       -1.72493  -0.00001  -0.00274   0.00242  -0.00034  -1.72527
   D53       -2.97424  -0.00002  -0.00364  -0.00052  -0.00388  -2.97812
   D54        1.16427  -0.00004  -0.00422  -0.00098  -0.00515   1.15912
   D55       -0.94794  -0.00006  -0.00440  -0.00108  -0.00543  -0.95337
   D56        0.32995   0.00000  -0.00238   0.00241   0.00009   0.33005
   D57       -0.84603   0.00000  -0.00380  -0.00022  -0.00381  -0.84984
   D58       -2.99070  -0.00002  -0.00438  -0.00068  -0.00508  -2.99578
   D59        1.18027  -0.00004  -0.00456  -0.00078  -0.00536   1.17491
   D60        2.45817   0.00002  -0.00254   0.00270   0.00016   2.45832
   D61       -2.90436  -0.00002   0.00662  -0.00681  -0.00014  -2.90450
   D62        1.56222  -0.00006   0.00142  -0.00018   0.00128   1.56350
   D63        1.28445  -0.00005   0.00570  -0.00673  -0.00100   1.28346
   D64       -0.81663  -0.00002   0.00613  -0.00673  -0.00063  -0.81727
   D65        1.35334   0.00001   0.00638  -0.00649  -0.00007   1.35327
   D66       -0.46327  -0.00003   0.00118   0.00014   0.00135  -0.46192
   D67       -0.74104  -0.00002   0.00546  -0.00641  -0.00093  -0.74196
   D68       -2.84212   0.00001   0.00589  -0.00640  -0.00056  -2.84268
   D69       -0.77232   0.00000   0.00651  -0.00677  -0.00021  -0.77253
   D70       -2.58893  -0.00004   0.00131  -0.00014   0.00121  -2.58772
   D71       -2.86669  -0.00003   0.00560  -0.00669  -0.00106  -2.86776
   D72        1.31541   0.00000   0.00602  -0.00668  -0.00070   1.31471
   D73       -0.01704   0.00001   0.00035  -0.00026   0.00009  -0.01695
   D74        3.12097   0.00000   0.00043  -0.00044  -0.00001   3.12097
   D75        3.13517   0.00001   0.00009   0.00023   0.00033   3.13550
   D76       -0.01000  -0.00001   0.00018   0.00005   0.00023  -0.00978
   D77        0.00328  -0.00002  -0.00010  -0.00010  -0.00020   0.00308
   D78       -3.13440   0.00000   0.00021  -0.00018   0.00003  -3.13437
   D79       -3.13391   0.00000  -0.00020   0.00013  -0.00008  -3.13398
   D80        0.01160   0.00001   0.00010   0.00005   0.00015   0.01175
   D81       -2.71090   0.00005   0.00197   0.00017   0.00232  -2.70858
   D82       -0.55289   0.00003   0.00149   0.00035   0.00188  -0.55101
   D83        1.54339   0.00005   0.00164   0.00039   0.00206   1.54545
   D84        0.15682  -0.00002   0.00062  -0.00275  -0.00205   0.15477
   D85       -1.08392   0.00007   0.00214  -0.00955  -0.00755  -1.09147
   D86       -0.45307  -0.00001   0.00343  -0.00372  -0.00025  -0.45332
   D87       -2.76361  -0.00003   0.00180  -0.00659  -0.00472  -2.76834
   D88        1.55256  -0.00002   0.00215  -0.00565  -0.00345   1.54911
   D89       -0.94985  -0.00002   0.00042  -0.00485  -0.00451  -0.95436
   D90        0.69842  -0.00004  -0.00260  -0.00063  -0.00324   0.69519
   D91       -2.73831  -0.00003   0.00198  -0.00744  -0.00550  -2.74382
   D92        2.01042   0.00000   0.00143  -0.00587  -0.00429   2.00614
   D93       -1.65845  -0.00003  -0.00347   0.00275  -0.00065  -1.65910
   D94        0.39764  -0.00001  -0.00276   0.00275   0.00010   0.39774
   D95        0.15710   0.00000   0.00072  -0.00276  -0.00198   0.15511
   D96        2.50987  -0.00002  -0.00309   0.00288  -0.00013   2.50974
         Item               Value     Threshold  Converged?
 Maximum Force            0.000198     0.000450     YES
 RMS     Force            0.000037     0.000300     YES
 Maximum Displacement     0.012597     0.001800     NO 
 RMS     Displacement     0.002154     0.001200     NO 
 Predicted change in Energy=-1.259852D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.398054    1.352915    0.273139
      2          8           0        2.565148   -0.402489    2.585585
      3          8           0        3.962567   -1.546010   -1.200912
      4          8           0       -4.003659   -0.612023    1.375001
      5          7           0        0.021279    1.399204    0.055393
      6          7           0       -1.767735    1.575115    1.504547
      7          7           0       -0.634700   -0.732316   -1.097846
      8          7           0       -2.761350   -1.601639   -0.257906
      9          7           0       -1.609315   -2.658668   -2.090878
     10          6           0        2.820726   -0.012348    0.196938
     11          6           0        1.289718    1.695430   -0.550502
     12          6           0       -0.803933    0.292389   -0.186343
     13          6           0       -1.917258    0.429902    0.716675
     14          6           0        3.500655   -0.320425    1.534849
     15          6           0        3.817685   -0.157292   -0.957632
     16          6           0       -0.608860    2.122339    1.104080
     17          6           0       -2.972958   -0.561149    0.690024
     18          6           0       -1.644313   -1.638616   -1.114492
     19          1           0        1.945658   -0.699966    0.043401
     20          1           0        1.351002    1.175617   -1.548095
     21          1           0        1.381995    2.817687   -0.655846
     22          1           0        4.275419    0.459626    1.759302
     23          1           0        3.974745   -1.337012    1.475624
     24          1           0        4.806180    0.296448   -0.681434
     25          1           0        3.422970    0.357680   -1.874128
     26          1           0       -0.160616    3.037397    1.506690
     27          1           0       -3.482494   -2.284483   -0.346551
     28          1           0        2.108825    0.447794    2.626589
     29          1           0        4.605411   -1.633497   -1.914512
     30          1           0       -0.749373   -2.727787   -2.592244
     31          1           0       -1.989372   -3.535522   -1.811519
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.908053   0.000000
     3  O    3.608918   4.194995   0.000000
     4  O    6.786532   6.682713   8.424276   0.000000
     5  N    2.387177   4.014878   5.078025   4.688980   0.000000
     6  N    4.349660   4.883998   7.063802   3.130449   2.309018
     7  N    3.927516   4.890345   4.669859   4.180829   2.510707
     8  N    5.969158   6.155891   6.789950   2.277950   4.104418
     9  N    6.143319   6.662267   5.751167   4.683370   4.871513
    10  C    1.431224   2.433755   2.368524   6.951235   3.138378
    11  C    1.422712   3.982842   4.251364   6.087014   1.436591
    12  C    3.404198   4.417822   5.208511   3.673418   1.401589
    13  C    4.435154   4.927236   6.492589   2.423236   2.266002
    14  C    2.368060   1.409239   3.033118   7.511679   4.153549
    15  C    2.410575   3.766080   1.417291   8.174435   4.226298
    16  C    3.213100   4.317863   6.298231   4.367471   1.421177
    17  C    5.717097   5.855676   7.255832   1.238599   3.634721
    18  C    5.216849   5.739177   5.608311   3.580221   3.656663
    19  H    2.114654   2.633431   2.516352   6.097153   2.847788
    20  H    2.108233   4.588233   3.787884   6.357087   2.095073
    21  H    2.010211   4.719774   5.098853   6.700188   2.090335
    22  H    2.555611   2.085908   3.589334   8.356988   4.678015
    23  H    3.341801   2.022947   2.684710   8.011908   5.013365
    24  H    2.797571   4.022953   2.091935   9.092168   4.965306
    25  H    2.579088   4.604645   2.090077   8.164066   4.047137
    26  H    3.302412   4.519582   6.733451   5.301377   2.196139
    27  H    6.942300   6.979492   7.530220   2.456110   5.099759
    28  H    2.538036   0.965863   4.696954   6.328677   3.445879
    29  H    4.310092   5.092046   0.964432   9.272562   5.838842
    30  H    5.896511   6.572898   5.053196   5.550304   4.963461
    31  H    6.891452   7.063574   6.305282   4.770546   5.646202
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657931   0.000000
     8  N    3.766335   2.446194   0.000000
     9  N    5.556716   2.376303   2.409208   0.000000
    10  C    5.028305   3.759625   5.821710   5.644676   0.000000
    11  C    3.685881   3.145937   5.231389   5.453010   2.412294
    12  C    2.330968   1.381846   2.724692   3.603419   3.657584
    13  C    1.398074   2.507627   2.406130   4.185266   4.786878
    14  C    5.599100   4.919542   6.638388   6.687680   1.532064
    15  C    6.345115   4.491552   6.771962   6.082225   1.532308
    16  C    1.342692   3.605302   4.511788   5.836668   4.140272
    17  C    2.584499   2.948428   1.423365   3.740658   5.840470
    18  C    4.147610   1.356826   1.408147   1.412466   4.929622
    19  H    4.593499   2.821655   4.802055   4.585793   1.123448
    20  H    4.382322   2.790331   5.127298   4.874406   2.572254
    21  H    4.016477   4.106695   6.070923   6.402946   3.287292
    22  H    6.150523   5.804591   7.604871   7.692707   2.186292
    23  H    6.438742   5.313697   6.960613   6.756363   2.172908
    24  H    7.044847   5.552921   7.813426   7.202626   2.192926
    25  H    6.311973   4.272632   6.685575   5.871050   2.188363
    26  H    2.172811   4.606419   5.603416   6.891036   4.461479
    27  H    4.611232   3.329204   0.997087   2.586792   6.722244
    28  H    4.190173   4.773992   6.019892   6.762334   2.573273
    29  H    7.912152   5.379390   7.550797   6.301183   3.204910
    30  H    6.027912   2.495652   3.281067   0.997820   5.281927
    31  H    6.096230   3.194124   2.597993   0.995670   6.291557
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546471   0.000000
    13  C    3.673145   1.440084   0.000000
    14  C    3.646999   4.676272   5.530477   0.000000
    15  C    3.160531   4.707065   6.003138   2.517852   0.000000
    16  C    2.554308   2.247657   2.174012   4.800081   5.389033
    17  C    4.980106   2.490223   1.448239   6.532943   6.999336
    18  C    4.476884   2.301408   2.776048   5.935262   5.661480
    19  H    2.553606   2.932201   4.080688   2.187803   2.191129
    20  H    1.126567   2.697816   4.045590   4.045206   2.865278
    21  H    1.130961   3.372810   4.297720   4.374427   3.856704
    22  H    3.972004   5.441812   6.279904   1.122104   2.823444
    23  H    4.528826   5.315341   6.197877   1.123262   2.708715
    24  H    3.786793   5.631918   6.868561   2.645154   1.122180
    25  H    2.844701   4.551878   5.935950   3.476634   1.122926
    26  H    2.852434   3.288661   3.241750   4.967965   5.666198
    27  H    6.217340   3.720299   3.308822   7.494102   7.628302
    28  H    3.510191   4.052271   4.456168   1.928535   4.016587
    29  H    4.892454   5.996383   7.329800   3.852627   1.927515
    30  H    5.281236   3.861710   4.720583   6.394610   5.489757
    31  H    6.301226   4.324276   4.703355   7.188562   6.772258
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600210   0.000000
    18  C    4.487651   2.486465   0.000000
    19  H    3.951710   4.962880   3.887117   0.000000
    20  H    3.430944   5.169349   4.132776   2.530670   0.000000
    21  H    2.746698   5.673933   5.406250   3.630503   1.869081
    22  H    5.200973   7.397588   6.906847   3.117171   4.472554
    23  H    5.754528   7.034892   6.194633   2.564036   4.726543
    24  H    5.987036   7.945524   6.748399   3.114613   3.669100
    25  H    5.314075   6.951763   5.499055   2.641587   2.251303
    26  H    1.095604   4.639585   5.562109   4.532713   3.883674
    27  H    5.457306   2.074607   2.094227   5.668121   6.064544
    28  H    3.536658   5.531073   5.695160   2.831402   4.304882
    29  H    7.099777   8.084876   6.300724   3.432083   4.314691
    30  H    6.099695   4.517956   2.042293   4.280407   4.553942
    31  H    6.512904   4.008996   2.050161   5.192838   5.781204
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.445818   0.000000
    23  H    5.341072   1.843580   0.000000
    24  H    4.252334   2.503103   2.830614   0.000000
    25  H    3.420735   3.733480   3.794374   1.827441   0.000000
    26  H    2.665423   5.136840   6.019771   6.080276   5.608288
    27  H    7.056278   8.494114   7.734885   8.687663   7.549831
    28  H    4.113278   2.333764   2.826997   4.271024   4.689515
    29  H    5.638058   4.241105   3.461021   2.299017   2.316157
    30  H    6.248572   7.371845   6.387417   6.607675   5.238725
    31  H    7.284570   8.243759   7.156077   7.882932   6.667412
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541543   0.000000
    28  H    3.620854   6.896938   0.000000
    29  H    7.499126   8.264170   5.584471   0.000000
    30  H    7.098257   3.565054   6.744615   5.507314   0.000000
    31  H    7.586707   2.437343   7.235940   6.864363   1.673190
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.280743   -1.053957   -0.684695
      2          8           0       -2.260506   -1.210562    2.219067
      3          8           0       -3.541981    2.217812    0.169176
      4          8           0        4.291971   -0.771745    0.981679
      5          7           0        0.078087   -1.130481   -1.043418
      6          7           0        1.843010   -2.340682   -0.176224
      7          7           0        0.947277    1.181383   -0.592373
      8          7           0        3.154198    1.131955    0.461630
      9          7           0        2.112670    3.209487   -0.173481
     10          6           0       -2.560746    0.062105    0.166425
     11          6           0       -1.215593   -0.864607   -1.608661
     12          6           0        1.012307   -0.198760   -0.570574
     13          6           0        2.107754   -0.973897   -0.048079
     14          6           0       -3.202057   -0.519652    1.430347
     15          6           0       -3.540297    0.997010   -0.550792
     16          6           0        0.632963   -2.406536   -0.754386
     17          6           0        3.259839   -0.287016    0.498080
     18          6           0        2.044817    1.801120   -0.090070
     19          1           0       -1.619893    0.615274    0.432759
     20          1           0       -1.225456    0.180599   -2.028900
     21          1           0       -1.423216   -1.639330   -2.406013
     22          1           0       -4.052486   -1.196521    1.151536
     23          1           0       -3.569073    0.325235    2.073142
     24          1           0       -4.569587    0.550196   -0.565179
     25          1           0       -3.202959    1.170755   -1.607663
     26          1           0        0.093849   -3.326261   -1.006992
     27          1           0        3.941613    1.651266    0.784857
     28          1           0       -1.894080   -1.916295    1.670828
     29          1           0       -4.174140    2.796104   -0.273635
     30          1           0        1.263196    3.652956   -0.451644
     31          1           0        2.581694    3.663391    0.578414
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6066034      0.2695900      0.2235176
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.9969534899 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144061142829     A.U. after   11 cycles
             Convg  =    0.7827D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000064241    0.000152437   -0.000032085
      2        8          -0.000056727   -0.000063329    0.000061593
      3        8          -0.000062768    0.000011959   -0.000066350
      4        8           0.000004492   -0.000009397    0.000005807
      5        7          -0.000008957    0.000044624   -0.000107931
      6        7           0.000006251    0.000020323    0.000048221
      7        7           0.000038971    0.000003066   -0.000024430
      8        7          -0.000001400   -0.000048754    0.000078547
      9        7           0.000012345    0.000003518    0.000008139
     10        6           0.000130760   -0.000160419   -0.000069577
     11        6           0.000055239   -0.000063572    0.000136611
     12        6          -0.000035452    0.000017627    0.000052655
     13        6           0.000041292   -0.000055455   -0.000024732
     14        6           0.000054498   -0.000099413    0.000012162
     15        6          -0.000025679   -0.000088797   -0.000058598
     16        6          -0.000014528   -0.000003867   -0.000010675
     17        6          -0.000017986    0.000045016   -0.000005903
     18        6          -0.000030719    0.000019272   -0.000032409
     19        1          -0.000013943    0.000029624   -0.000015042
     20        1          -0.000002623   -0.000019628   -0.000026048
     21        1          -0.000001740    0.000019737    0.000014220
     22        1           0.000066560    0.000092328    0.000017302
     23        1          -0.000074377    0.000014276    0.000064476
     24        1           0.000017747    0.000088543   -0.000038569
     25        1          -0.000011366   -0.000001496   -0.000013327
     26        1          -0.000010202    0.000010050    0.000000377
     27        1          -0.000020608    0.000023821   -0.000031308
     28        1          -0.000027922    0.000040638    0.000028646
     29        1           0.000040711    0.000011014    0.000046388
     30        1           0.000013389   -0.000012744   -0.000012369
     31        1          -0.000001013   -0.000021004   -0.000005790
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000160419 RMS     0.000050275

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000132023 RMS     0.000023546
 Search for a local minimum.
 Step number  48 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   41   42   43   44   45
                                                     46   47   48
 DE= -3.20D-06 DEPred=-1.26D-06 R= 2.54D+00
 SS=  1.41D+00  RLast= 2.98D-02 DXNew= 3.5676D+00 8.9328D-02
 Trust test= 2.54D+00 RLast= 2.98D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00015   0.00050   0.00299   0.00338   0.00373
     Eigenvalues ---    0.00619   0.00852   0.00918   0.01183   0.01546
     Eigenvalues ---    0.01626   0.01751   0.01931   0.02021   0.02243
     Eigenvalues ---    0.02308   0.02428   0.02503   0.03218   0.03323
     Eigenvalues ---    0.03444   0.03765   0.03939   0.04270   0.04458
     Eigenvalues ---    0.05017   0.05493   0.06090   0.06460   0.07364
     Eigenvalues ---    0.07642   0.07856   0.07995   0.09379   0.11125
     Eigenvalues ---    0.11815   0.12506   0.14347   0.14580   0.15343
     Eigenvalues ---    0.15998   0.16037   0.16312   0.16955   0.17778
     Eigenvalues ---    0.21061   0.22984   0.24219   0.24504   0.24564
     Eigenvalues ---    0.25010   0.25121   0.25644   0.26027   0.26580
     Eigenvalues ---    0.28815   0.29752   0.31147   0.32069   0.34113
     Eigenvalues ---    0.34303   0.34850   0.35008   0.35854   0.36411
     Eigenvalues ---    0.38339   0.40517   0.42937   0.43454   0.43889
     Eigenvalues ---    0.44902   0.45216   0.45308   0.46518   0.47044
     Eigenvalues ---    0.49340   0.50769   0.52127   0.53076   0.53155
     Eigenvalues ---    0.53574   0.55961   0.57704   0.61208   0.67278
     Eigenvalues ---    0.87114   0.981481000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-3.47368334D-07.
 DIIS coeffs:      1.56491      0.37539     -1.35754      0.17429      0.24296
 Iteration  1 RMS(Cart)=  0.00564072 RMS(Int)=  0.00012164
 Iteration  2 RMS(Cart)=  0.00009711 RMS(Int)=  0.00003611
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00003611
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70462   0.00013  -0.00001   0.00033   0.00032   2.70494
    R2        2.68854  -0.00006   0.00013  -0.00019  -0.00006   2.68848
    R3        2.66308   0.00012   0.00007   0.00023   0.00030   2.66338
    R4        1.82522   0.00005   0.00001   0.00007   0.00008   1.82529
    R5        2.67829  -0.00002  -0.00008  -0.00014  -0.00021   2.67808
    R6        1.82251  -0.00001   0.00004  -0.00003   0.00000   1.82252
    R7        2.34061   0.00000  -0.00004   0.00001  -0.00002   2.34059
    R8        2.71476  -0.00001  -0.00004   0.00005   0.00001   2.71477
    R9        2.64862   0.00001  -0.00004   0.00009   0.00005   2.64867
   R10        2.68564   0.00002   0.00002   0.00006   0.00008   2.68571
   R11        2.64198   0.00003   0.00000   0.00006   0.00006   2.64204
   R12        2.53732  -0.00001  -0.00004  -0.00001  -0.00005   2.53727
   R13        2.61131   0.00003  -0.00013   0.00010  -0.00003   2.61128
   R14        2.56403   0.00003   0.00030  -0.00005   0.00024   2.56427
   R15        2.68977   0.00001   0.00016  -0.00004   0.00012   2.68989
   R16        2.66101   0.00005   0.00003   0.00006   0.00008   2.66110
   R17        1.88422   0.00000   0.00002  -0.00002   0.00001   1.88423
   R18        2.66917   0.00003  -0.00051   0.00004  -0.00048   2.66870
   R19        1.88561   0.00002  -0.00011   0.00000  -0.00011   1.88550
   R20        1.88154   0.00002  -0.00013   0.00001  -0.00012   1.88143
   R21        2.89518   0.00005   0.00014   0.00025   0.00037   2.89555
   R22        2.89564  -0.00001  -0.00014  -0.00014  -0.00023   2.89542
   R23        2.12301  -0.00001   0.00002  -0.00008  -0.00006   2.12295
   R24        2.12890   0.00003  -0.00007   0.00008   0.00000   2.12891
   R25        2.13721   0.00002  -0.00012   0.00016   0.00005   2.13726
   R26        2.72136  -0.00002   0.00007  -0.00009  -0.00002   2.72134
   R27        2.73678   0.00000  -0.00015   0.00004  -0.00011   2.73666
   R28        2.12047   0.00007   0.00006   0.00011   0.00018   2.12065
   R29        2.12266  -0.00005  -0.00004  -0.00008  -0.00012   2.12254
   R30        4.99862   0.00006   0.00722   0.00642   0.01361   5.01223
   R31        5.33554   0.00007  -0.00564   0.00089  -0.00480   5.33073
   R32        2.12061   0.00002  -0.00001  -0.00009   0.00000   2.12061
   R33        2.12202   0.00001   0.00015  -0.00007   0.00008   2.12211
   R34        2.07039   0.00000  -0.00003   0.00002  -0.00001   2.07038
    A1        2.01407  -0.00001   0.00016   0.00002   0.00018   2.01425
    A2        1.86923   0.00004   0.00003   0.00014   0.00017   1.86939
    A3        1.85879  -0.00002  -0.00005  -0.00021  -0.00027   1.85853
    A4        2.22679   0.00002   0.00005   0.00001   0.00008   2.22687
    A5        2.21154  -0.00001  -0.00006  -0.00005  -0.00009   2.21144
    A6        1.84214  -0.00001   0.00006  -0.00010  -0.00004   1.84210
    A7        1.83182  -0.00001   0.00002  -0.00005  -0.00003   1.83179
    A8        1.99576  -0.00001  -0.00005  -0.00004  -0.00009   1.99567
    A9        2.14391  -0.00001   0.00010  -0.00009   0.00002   2.14392
   A10        2.04015   0.00000  -0.00022   0.00008  -0.00014   2.04000
   A11        2.09632   0.00000   0.00015  -0.00009   0.00006   2.09638
   A12        2.00282   0.00001   0.00081  -0.00004   0.00076   2.00359
   A13        2.01816   0.00001   0.00107  -0.00008   0.00099   2.01915
   A14        1.99209  -0.00002   0.00071  -0.00005   0.00066   1.99275
   A15        1.85083  -0.00002  -0.00022  -0.00002  -0.00023   1.85060
   A16        1.89916   0.00000  -0.00014  -0.00025  -0.00042   1.89874
   A17        1.94024   0.00000   0.00003  -0.00020  -0.00017   1.94007
   A18        1.92861   0.00004   0.00079   0.00020   0.00099   1.92961
   A19        1.91979  -0.00001  -0.00049   0.00030  -0.00020   1.91959
   A20        1.92400  -0.00001   0.00003  -0.00003   0.00002   1.92403
   A21        1.97582   0.00005   0.00001   0.00028   0.00030   1.97611
   A22        1.93819  -0.00002   0.00008  -0.00014  -0.00007   1.93812
   A23        1.80211  -0.00001  -0.00016   0.00011  -0.00005   1.80206
   A24        1.90325  -0.00001  -0.00004  -0.00011  -0.00015   1.90310
   A25        1.89224  -0.00002   0.00001  -0.00009  -0.00008   1.89216
   A26        1.95082   0.00001   0.00009  -0.00003   0.00006   1.95088
   A27        2.24882  -0.00001  -0.00009   0.00000  -0.00010   2.24872
   A28        1.84587   0.00001  -0.00005   0.00005   0.00000   1.84587
   A29        2.18844   0.00000   0.00015  -0.00005   0.00010   2.18854
   A30        1.92721   0.00000   0.00001   0.00002   0.00003   1.92724
   A31        2.27691  -0.00002   0.00001  -0.00009  -0.00008   2.27682
   A32        2.07907   0.00002  -0.00001   0.00007   0.00005   2.07912
   A33        1.94789   0.00003  -0.00069   0.00011  -0.00036   1.94752
   A34        1.92804   0.00002  -0.00008   0.00041   0.00013   1.92817
   A35        1.84086  -0.00004   0.00033  -0.00044  -0.00009   1.84077
   A36        2.87984   0.00000  -0.00768  -0.00280  -0.01047   2.86937
   A37        1.91911  -0.00004   0.00014  -0.00008   0.00000   1.91911
   A38        1.89997   0.00001  -0.00010   0.00008  -0.00002   1.89995
   A39        0.97696  -0.00003  -0.00206  -0.00206  -0.00406   0.97290
   A40        1.92653   0.00002   0.00041  -0.00009   0.00034   1.92687
   A41        1.22887  -0.00002  -0.00496  -0.00052  -0.00553   1.22335
   A42        1.52936   0.00005   0.00917   0.00312   0.01230   1.54166
   A43        1.86349   0.00001   0.00029   0.00002   0.00031   1.86380
   A44        1.94196   0.00002  -0.00603  -0.00709  -0.01312   1.92884
   A45        1.92665   0.00002   0.00078  -0.00003   0.00075   1.92740
   A46        1.92324  -0.00001  -0.00016   0.00003  -0.00012   1.92311
   A47        0.87597  -0.00001   0.00178  -0.00020   0.00156   0.87753
   A48        1.92775  -0.00003   0.00004  -0.00039  -0.00032   1.92743
   A49        1.92079   0.00001  -0.00025   0.00012  -0.00017   1.92062
   A50        1.08378  -0.00002   0.00060   0.00185   0.00241   1.08619
   A51        2.40709  -0.00001   0.00626   0.00683   0.01310   2.42019
   A52        1.90190   0.00000  -0.00069   0.00024  -0.00043   1.90146
   A53        1.97730   0.00001  -0.00003   0.00008   0.00005   1.97734
   A54        2.11149   0.00000   0.00006   0.00000   0.00006   2.11155
   A55        2.19434  -0.00001  -0.00003  -0.00007  -0.00010   2.19423
   A56        2.05104  -0.00001  -0.00018   0.00005  -0.00013   2.05090
   A57        2.24533   0.00000   0.00023  -0.00006   0.00017   2.24550
   A58        1.98682   0.00000  -0.00004   0.00000  -0.00004   1.98678
   A59        2.17155  -0.00001  -0.00014   0.00010  -0.00004   2.17151
   A60        2.06284  -0.00002  -0.00027  -0.00002  -0.00028   2.06256
   A61        2.04780   0.00002   0.00043  -0.00009   0.00034   2.04814
   A62        1.09695   0.00002   0.00306  -0.00018   0.00292   1.09987
   A63        1.24208   0.00001  -0.00249  -0.00255  -0.00502   1.23706
    D1       -2.69007   0.00003   0.00073  -0.00031   0.00042  -2.68965
    D2        1.51827   0.00000   0.00000  -0.00041  -0.00040   1.51787
    D3       -0.60383   0.00001   0.00003  -0.00007  -0.00005  -0.60388
    D4        1.47128   0.00001  -0.00039  -0.00007  -0.00046   1.47082
    D5       -0.67648   0.00000  -0.00042  -0.00002  -0.00044  -0.67692
    D6       -2.76971   0.00000  -0.00047   0.00002  -0.00044  -2.77015
    D7       -1.02948   0.00000   0.00013  -0.00126  -0.00103  -1.03051
    D8        1.11136  -0.00001  -0.00022  -0.00101  -0.00118   1.11018
    D9       -3.09002  -0.00001   0.00042  -0.00115  -0.00076  -3.09078
   D10       -0.46966   0.00000   0.02268   0.00064   0.02321  -0.44645
   D11       -3.11993   0.00003   0.00518  -0.00166   0.00349  -3.11644
   D12       -2.19297   0.00003   0.00650  -0.00247   0.00405  -2.18891
   D13       -1.02400   0.00002   0.00585  -0.00213   0.00372  -1.02028
   D14        1.07760   0.00002   0.00539  -0.00183   0.00358   1.08118
   D15       -1.74754   0.00001   0.00067   0.00099   0.00166  -1.74588
   D16        0.41941   0.00002   0.00075   0.00092   0.00167   0.42108
   D17        2.54714   0.00001   0.00085   0.00076   0.00161   2.54875
   D18        1.30320   0.00000   0.00203  -0.00128   0.00075   1.30395
   D19       -2.81304   0.00000   0.00212  -0.00135   0.00077  -2.81227
   D20       -0.68531   0.00000   0.00222  -0.00151   0.00070  -0.68461
   D21       -0.06102  -0.00002   0.00117  -0.00199  -0.00082  -0.06183
   D22        3.09193  -0.00002   0.00109  -0.00194  -0.00085   3.09108
   D23       -3.12704   0.00000   0.00004  -0.00010  -0.00006  -3.12710
   D24        0.02591  -0.00001  -0.00004  -0.00005  -0.00010   0.02581
   D25       -3.09535   0.00002  -0.00115   0.00196   0.00081  -3.09453
   D26        0.05711   0.00001  -0.00107   0.00186   0.00080   0.05790
   D27       -0.02845   0.00001  -0.00002   0.00010   0.00007  -0.02838
   D28        3.12400   0.00000   0.00006   0.00000   0.00006   3.12406
   D29       -0.00007   0.00001  -0.00010   0.00006  -0.00004  -0.00011
   D30       -3.13744   0.00001  -0.00042   0.00067   0.00025  -3.13719
   D31        0.01763  -0.00001   0.00007  -0.00009  -0.00002   0.01761
   D32       -3.13543   0.00000  -0.00001   0.00001   0.00000  -3.13543
   D33       -3.10571   0.00000  -0.00038   0.00027  -0.00011  -3.10582
   D34        0.02247   0.00001  -0.00029   0.00022  -0.00007   0.02240
   D35       -0.04018   0.00000   0.00011   0.00000   0.00011  -0.04007
   D36        3.05214   0.00001   0.00075  -0.00029   0.00045   3.05259
   D37        3.11613   0.00000  -0.00014  -0.00005  -0.00019   3.11595
   D38       -0.02910  -0.00001  -0.00007  -0.00032  -0.00039  -0.02950
   D39        0.05510   0.00002  -0.00063   0.00138   0.00075   0.05586
   D40       -3.09013   0.00001  -0.00056   0.00110   0.00055  -3.08959
   D41        0.04686   0.00000   0.00007   0.00007   0.00014   0.04699
   D42       -3.04585  -0.00001  -0.00055   0.00036  -0.00019  -3.04604
   D43        3.10538  -0.00002   0.00055  -0.00139  -0.00084   3.10455
   D44        0.01268  -0.00003  -0.00006  -0.00110  -0.00116   0.01151
   D45        0.18550  -0.00001   0.00382  -0.00020   0.00362   0.18912
   D46       -3.00184   0.00000   0.00440  -0.00046   0.00393  -2.99791
   D47        2.56110   0.00000   0.00716  -0.00043   0.00673   2.56783
   D48       -0.62624   0.00001   0.00773  -0.00069   0.00704  -0.61920
   D49        1.24974   0.00000  -0.00864   0.00121  -0.00757   1.24218
   D50       -0.89620  -0.00002  -0.00817   0.00067  -0.00749  -0.90368
   D51       -3.00869  -0.00003  -0.00870   0.00078  -0.00790  -3.01659
   D52       -1.72527   0.00001   0.00243   0.00371   0.00621  -1.71906
   D53       -2.97812   0.00001  -0.00852   0.00100  -0.00768  -2.98580
   D54        1.15912  -0.00001  -0.00805   0.00047  -0.00760   1.15153
   D55       -0.95337  -0.00002  -0.00858   0.00058  -0.00801  -0.96138
   D56        0.33005   0.00001   0.00255   0.00351   0.00610   0.33615
   D57       -0.84984   0.00002  -0.00829   0.00130  -0.00712  -0.85696
   D58       -2.99578   0.00000  -0.00782   0.00077  -0.00704  -3.00282
   D59        1.17491  -0.00001  -0.00834   0.00087  -0.00745   1.16745
   D60        2.45832   0.00002   0.00278   0.00381   0.00666   2.46498
   D61       -2.90450   0.00000  -0.00585  -0.00950  -0.01534  -2.91984
   D62        1.56350  -0.00002   0.00205  -0.00021   0.00185   1.56535
   D63        1.28346  -0.00002  -0.00699  -0.00925  -0.01626   1.26720
   D64       -0.81727   0.00000  -0.00600  -0.00938  -0.01540  -0.83267
   D65        1.35327   0.00000  -0.00595  -0.00943  -0.01537   1.33789
   D66       -0.46192  -0.00002   0.00195  -0.00014   0.00182  -0.46010
   D67       -0.74196  -0.00001  -0.00709  -0.00919  -0.01629  -0.75825
   D68       -2.84268   0.00000  -0.00610  -0.00932  -0.01544  -2.85812
   D69       -0.77253   0.00000  -0.00588  -0.00993  -0.01580  -0.78833
   D70       -2.58772  -0.00003   0.00203  -0.00064   0.00139  -2.58633
   D71       -2.86776  -0.00002  -0.00702  -0.00969  -0.01672  -2.88448
   D72        1.31471  -0.00001  -0.00603  -0.00982  -0.01587   1.29884
   D73       -0.01695   0.00000   0.00009   0.00000   0.00009  -0.01686
   D74        3.12097   0.00000   0.00037  -0.00054  -0.00017   3.12080
   D75        3.13550   0.00000   0.00001   0.00004   0.00006   3.13555
   D76       -0.00978  -0.00001   0.00029  -0.00050  -0.00020  -0.00998
   D77        0.00308  -0.00001   0.00032  -0.00047  -0.00014   0.00294
   D78       -3.13437   0.00000   0.00025  -0.00016   0.00009  -3.13428
   D79       -3.13398   0.00000  -0.00002   0.00020   0.00017  -3.13381
   D80        0.01175   0.00001  -0.00010   0.00051   0.00041   0.01216
   D81       -2.70858   0.00000   0.00350  -0.00036   0.00306  -2.70552
   D82       -0.55101   0.00003   0.00267   0.00000   0.00269  -0.54832
   D83        1.54545   0.00003   0.00290  -0.00001   0.00289   1.54834
   D84        0.15477   0.00000  -0.00527  -0.00341  -0.00868   0.14609
   D85       -1.09147   0.00000  -0.03185  -0.00863  -0.04038  -1.13185
   D86       -0.45332   0.00000  -0.00395  -0.00537  -0.00932  -0.46264
   D87       -2.76834   0.00000  -0.01263  -0.00816  -0.02085  -2.78919
   D88        1.54911  -0.00001  -0.01036  -0.00691  -0.01730   1.53181
   D89       -0.95436   0.00000  -0.01058  -0.00539  -0.01599  -0.97034
   D90        0.69519   0.00000  -0.00484   0.00028  -0.00455   0.69063
   D91       -2.74382   0.00000  -0.01436  -0.00911  -0.02348  -2.76730
   D92        2.00614   0.00001  -0.01041  -0.00768  -0.01803   1.98811
   D93       -1.65910  -0.00001   0.00196   0.00428   0.00624  -1.65286
   D94        0.39774   0.00000   0.00283   0.00404   0.00689   0.40463
   D95        0.15511   0.00000  -0.00521  -0.00346  -0.00869   0.14642
   D96        2.50974  -0.00001   0.00211   0.00410   0.00620   2.51595
         Item               Value     Threshold  Converged?
 Maximum Force            0.000132     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.028481     0.001800     NO 
 RMS     Displacement     0.005655     0.001200     NO 
 Predicted change in Energy=-2.143575D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397847    1.351647    0.273501
      2          8           0        2.564285   -0.396815    2.585373
      3          8           0        3.975832   -1.546468   -1.191922
      4          8           0       -4.003454   -0.613095    1.375587
      5          7           0        0.020857    1.399589    0.056146
      6          7           0       -1.767753    1.574270    1.506022
      7          7           0       -0.635037   -0.731263   -1.098269
      8          7           0       -2.761282   -1.601627   -0.258017
      9          7           0       -1.609047   -2.657320   -2.091725
     10          6           0        2.819705   -0.013946    0.195537
     11          6           0        1.289481    1.696053   -0.549255
     12          6           0       -0.804256    0.292760   -0.186022
     13          6           0       -1.917263    0.429470    0.717489
     14          6           0        3.499370   -0.323908    1.533372
     15          6           0        3.815612   -0.157618   -0.959940
     16          6           0       -0.609157    2.121965    1.105487
     17          6           0       -2.972887   -0.561566    0.690479
     18          6           0       -1.644520   -1.637898   -1.115065
     19          1           0        1.944067   -0.700681    0.041538
     20          1           0        1.350298    1.177811   -1.547696
     21          1           0        1.382335    2.818461   -0.652750
     22          1           0        4.280017    0.451194    1.755050
     23          1           0        3.965759   -1.344081    1.475895
     24          1           0        4.799117    0.310481   -0.689960
     25          1           0        3.412916    0.344995   -1.879873
     26          1           0       -0.161058    3.036890    1.508552
     27          1           0       -3.482682   -2.284138   -0.347181
     28          1           0        2.114701    0.457131    2.625620
     29          1           0        4.620483   -1.632412   -1.904082
     30          1           0       -0.748249   -2.728537   -2.591213
     31          1           0       -1.993938   -3.533045   -1.815679
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.903372   0.000000
     3  O    3.610619   4.193105   0.000000
     4  O    6.786123   6.681732   8.433996   0.000000
     5  N    2.387389   4.011618   5.087117   4.689019   0.000000
     6  N    4.349816   4.880238   7.071540   3.130485   2.309064
     7  N    3.926659   4.890473   4.683315   4.180928   2.510657
     8  N    5.968330   6.156143   6.801759   2.277904   4.104424
     9  N    6.141768   6.663469   5.764938   4.683407   4.871186
    10  C    1.431393   2.433751   2.368607   6.950323   3.138640
    11  C    1.422680   3.978833   4.259512   6.087064   1.436597
    12  C    3.403802   4.416244   5.219562   3.673427   1.401616
    13  C    4.434829   4.925039   6.502211   2.423268   2.266013
    14  C    2.368145   1.409399   3.024715   7.510053   4.153636
    15  C    2.410252   3.767264   1.417178   8.173123   4.225813
    16  C    3.213668   4.313357   6.305364   4.367467   1.421218
    17  C    5.716558   5.854745   7.266234   1.238587   3.634695
    18  C    5.215959   5.739997   5.621621   3.580243   3.656712
    19  H    2.114656   2.635925   2.522865   6.095930   2.847821
    20  H    2.108160   4.586444   3.800224   6.357325   2.094972
    21  H    2.010162   4.713857   5.105834   6.700482   2.090300
    22  H    2.558978   2.086215   3.573210   8.360179   4.682539
    23  H    3.342312   2.022964   2.675502   8.003297   5.010556
    24  H    2.788975   4.027723   2.092374   9.088715   4.957278
    25  H    2.584711   4.605310   2.089924   8.155887   4.045541
    26  H    3.303542   4.514130   6.738961   5.301328   2.196208
    27  H    6.941527   6.980520   7.542358   2.455915   5.099735
    28  H    2.532349   0.965904   4.695940   6.335597   3.445955
    29  H    4.311216   5.090172   0.964434   9.282646   5.847400
    30  H    5.895118   6.573192   5.066778   5.550402   4.964017
    31  H    6.892943   7.069836   6.322476   4.769533   5.647478
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657985   0.000000
     8  N    3.766332   2.446319   0.000000
     9  N    5.556557   2.375994   2.409278   0.000000
    10  C    5.028376   3.758153   5.820126   5.642060   0.000000
    11  C    3.685875   3.145958   5.231463   5.452755   2.412550
    12  C    2.331010   1.381829   2.724672   3.603105   3.656877
    13  C    1.398108   2.507664   2.406104   4.185087   4.786221
    14  C    5.598786   4.917803   6.636069   6.684465   1.532261
    15  C    6.344633   4.489597   6.770037   6.079176   1.532188
    16  C    1.342663   3.605290   4.511755   5.836396   4.140920
    17  C    2.584425   2.948552   1.423428   3.740710   5.839433
    18  C    4.147687   1.356955   1.408192   1.412213   4.927900
    19  H    4.593226   2.819906   4.800182   4.582998   1.123416
    20  H    4.382307   2.790717   5.127733   4.874620   2.572606
    21  H    4.016387   4.107167   6.071455   6.403374   3.287575
    22  H    6.156203   5.804945   7.605683   7.690359   2.186538
    23  H    6.433572   5.307465   6.951681   6.747664   2.173021
    24  H    7.038699   5.548151   7.810402   7.199817   2.192586
    25  H    6.309892   4.260887   6.673865   5.854817   2.188165
    26  H    2.172725   4.606424   5.603371   6.890769   4.462797
    27  H    4.611144   3.329360   0.997090   2.587123   6.720743
    28  H    4.192249   4.779193   6.027359   6.769007   2.573761
    29  H    7.919670   5.392763   7.563130   6.316066   3.204783
    30  H    6.028339   2.496158   3.281164   0.997764   5.278757
    31  H    6.096681   3.195509   2.597211   0.995609   6.292870
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546548   0.000000
    13  C    3.673157   1.440072   0.000000
    14  C    3.647079   4.675232   5.529300   0.000000
    15  C    3.160078   4.705844   6.002024   2.518783   0.000000
    16  C    2.554290   2.247677   2.173989   4.800559   5.388976
    17  C    4.980117   2.490199   1.448179   6.531237   6.997913
    18  C    4.477023   2.301435   2.776085   5.932992   5.659359
    19  H    2.553792   2.931209   4.079708   2.187806   2.191017
    20  H    1.126569   2.698068   4.045742   4.045572   2.864717
    21  H    1.130987   3.373156   4.297927   4.374408   3.856455
    22  H    3.975274   5.444510   6.283573   1.122200   2.820903
    23  H    4.528368   5.309827   6.191172   1.123199   2.713583
    24  H    3.775865   5.626016   6.863296   2.652357   1.122180
    25  H    2.846906   4.544931   5.929943   3.479246   1.122970
    26  H    2.852451   3.288698   3.241709   4.969337   5.666766
    27  H    6.217419   3.720261   3.308735   7.491864   7.626445
    28  H    3.506529   4.056188   4.460769   1.928817   4.015875
    29  H    4.899981   6.007146   7.339354   3.845149   1.927236
    30  H    5.281944   3.862164   4.720922   6.390361   5.486302
    31  H    6.303026   4.325264   4.703652   7.189655   6.773232
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600110   0.000000
    18  C    4.487694   2.486572   0.000000
    19  H    3.951996   4.961544   3.885108   0.000000
    20  H    3.430782   5.169602   4.133318   2.531197   0.000000
    21  H    2.746369   5.674223   5.406914   3.630694   1.869141
    22  H    5.207440   7.400244   6.906664   3.117628   4.474300
    23  H    5.751568   7.026665   6.186650   2.560973   4.726805
    24  H    5.979509   7.941671   6.745173   3.115903   3.658187
    25  H    5.314797   6.943129   5.485841   2.634915   2.249071
    26  H    1.095600   4.639451   5.562164   4.533554   3.883429
    27  H    5.457210   2.074580   2.094304   5.666396   6.064983
    28  H    3.535800   5.537695   5.702071   2.836746   4.303517
    29  H    7.106475   8.095538   6.314495   3.437552   4.326486
    30  H    6.100189   4.518217   2.042501   4.276932   4.555478
    31  H    6.513829   4.008598   2.050497   5.194172   5.783416
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.449496   0.000000
    23  H    5.341532   1.843827   0.000000
    24  H    4.238602   2.503466   2.850087   0.000000
    25  H    3.427408   3.738424   3.797341   1.827194   0.000000
    26  H    2.664770   5.144875   6.018687   6.072075   5.612576
    27  H    7.056790   8.494758   7.725709   8.685490   7.537291
    28  H    4.106087   2.333778   2.827128   4.268568   4.690139
    29  H    5.644617   4.224521   3.454858   2.298007   2.317098
    30  H    6.250297   7.367778   6.378085   6.604822   5.221867
    31  H    7.286512   8.245409   7.151504   7.885781   6.654125
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541427   0.000000
    28  H    3.616915   6.905273   0.000000
    29  H    7.504105   8.277075   5.582413   0.000000
    30  H    7.098804   3.565150   6.749838   5.522402   0.000000
    31  H    7.587754   2.435696   7.247590   6.882644   1.673448
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.279454   -1.053858   -0.684283
      2          8           0       -2.259754   -1.215059    2.214544
      3          8           0       -3.555541    2.212359    0.175950
      4          8           0        4.292417   -0.769245    0.983343
      5          7           0        0.079516   -1.131057   -1.043345
      6          7           0        1.844460   -2.340000   -0.174317
      7          7           0        0.947597    1.181447   -0.593725
      8          7           0        3.154047    1.133588    0.461627
      9          7           0        2.111517    3.210136   -0.175321
     10          6           0       -2.559194    0.063526    0.165472
     11          6           0       -1.214367   -0.866221   -1.608621
     12          6           0        1.013200   -0.198632   -0.570749
     13          6           0        2.108610   -0.972984   -0.047049
     14          6           0       -3.200064   -0.516869    1.430482
     15          6           0       -3.538051    0.997525   -0.553615
     16          6           0        0.634774   -2.406709   -0.753069
     17          6           0        3.260258   -0.285381    0.498967
     18          6           0        2.044716    1.802015   -0.091180
     19          1           0       -1.618123    0.616668    0.430956
     20          1           0       -1.224244    0.178256   -2.030672
     21          1           0       -1.422136   -1.642382   -2.404572
     22          1           0       -4.055538   -1.188092    1.153072
     23          1           0       -3.559483    0.328947    2.076229
     24          1           0       -4.563696    0.543093   -0.582472
     25          1           0       -3.191386    1.182258   -1.605641
     26          1           0        0.096211   -3.326871   -1.005246
     27          1           0        3.941426    1.653297    0.784312
     28          1           0       -1.900043   -1.922487    1.663977
     29          1           0       -4.189788    2.788398   -0.266817
     30          1           0        1.261296    3.653690   -0.450851
     31          1           0        2.584916    3.665225    0.573027
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6068524      0.2694633      0.2234242
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       797.9863033452 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144063266546     A.U. after   12 cycles
             Convg  =    0.4742D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000015744    0.000064251   -0.000012271
      2        8           0.000060569   -0.000033992   -0.000030145
      3        8          -0.000027648   -0.000020778   -0.000069432
      4        8          -0.000011751    0.000003110    0.000009225
      5        7          -0.000009443    0.000057548   -0.000085098
      6        7           0.000007564    0.000005301    0.000026802
      7        7          -0.000009946   -0.000045112   -0.000010167
      8        7          -0.000010913   -0.000026570    0.000032895
      9        7          -0.000027615   -0.000028374   -0.000021232
     10        6           0.000031842   -0.000049773    0.000065374
     11        6           0.000029522   -0.000080466    0.000109555
     12        6           0.000006621    0.000017278    0.000062277
     13        6           0.000020685   -0.000015578   -0.000030229
     14        6          -0.000085752   -0.000001201   -0.000037104
     15        6          -0.000016174    0.000025210   -0.000004120
     16        6           0.000002456   -0.000007647    0.000002765
     17        6           0.000007713   -0.000012276   -0.000018757
     18        6           0.000020795    0.000064288    0.000007829
     19        1          -0.000002795    0.000031683   -0.000000917
     20        1          -0.000003062   -0.000011248   -0.000028428
     21        1          -0.000001770    0.000006126    0.000011107
     22        1          -0.000006795    0.000020749    0.000007866
     23        1          -0.000024986    0.000014709    0.000038754
     24        1           0.000037326    0.000025964   -0.000013979
     25        1          -0.000018571   -0.000017237   -0.000012313
     26        1          -0.000002952    0.000009560   -0.000005123
     27        1          -0.000004589    0.000016544   -0.000025719
     28        1          -0.000002715    0.000007540   -0.000008593
     29        1           0.000038104   -0.000019398    0.000033539
     30        1           0.000002388    0.000009137   -0.000008104
     31        1           0.000017638   -0.000009348    0.000013743
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000109555 RMS     0.000031947

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000065930 RMS     0.000014715
 Search for a local minimum.
 Step number  49 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49
 DE= -2.12D-06 DEPred=-2.14D-06 R= 9.91D-01
 SS=  1.41D+00  RLast= 9.19D-02 DXNew= 3.5676D+00 2.7578D-01
 Trust test= 9.91D-01 RLast= 9.19D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00019   0.00058   0.00283   0.00335   0.00341
     Eigenvalues ---    0.00568   0.00763   0.00905   0.01082   0.01533
     Eigenvalues ---    0.01625   0.01760   0.01930   0.02011   0.02245
     Eigenvalues ---    0.02312   0.02431   0.02539   0.03202   0.03286
     Eigenvalues ---    0.03434   0.03755   0.03935   0.04280   0.04450
     Eigenvalues ---    0.05014   0.05490   0.06076   0.06462   0.07387
     Eigenvalues ---    0.07635   0.07856   0.07950   0.09316   0.11054
     Eigenvalues ---    0.11815   0.12494   0.13361   0.14550   0.15230
     Eigenvalues ---    0.15989   0.16022   0.16335   0.17025   0.17770
     Eigenvalues ---    0.21071   0.22844   0.24210   0.24471   0.24516
     Eigenvalues ---    0.25000   0.25121   0.25619   0.25965   0.26559
     Eigenvalues ---    0.28887   0.29834   0.31118   0.32031   0.34123
     Eigenvalues ---    0.34311   0.34853   0.34971   0.35835   0.36127
     Eigenvalues ---    0.38211   0.40517   0.42939   0.43324   0.43844
     Eigenvalues ---    0.44926   0.45287   0.45401   0.46499   0.47465
     Eigenvalues ---    0.49248   0.50744   0.52108   0.53097   0.53138
     Eigenvalues ---    0.53614   0.55649   0.57710   0.61104   0.67667
     Eigenvalues ---    0.87067   0.981261000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-1.17919797D-07.
 DIIS coeffs:      1.16717     -0.03781     -0.17774     -0.05006      0.09844
 Iteration  1 RMS(Cart)=  0.00178284 RMS(Int)=  0.00001097
 Iteration  2 RMS(Cart)=  0.00000231 RMS(Int)=  0.00001083
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001083
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70494   0.00001   0.00014   0.00000   0.00013   2.70507
    R2        2.68848  -0.00006  -0.00004  -0.00006  -0.00009   2.68838
    R3        2.66338  -0.00007   0.00005  -0.00011  -0.00007   2.66331
    R4        1.82529   0.00001   0.00003  -0.00002   0.00001   1.82531
    R5        2.67808   0.00005  -0.00003   0.00002  -0.00001   2.67807
    R6        1.82252   0.00000   0.00000   0.00001   0.00001   1.82253
    R7        2.34059   0.00001   0.00000  -0.00001  -0.00001   2.34058
    R8        2.71477  -0.00004   0.00002  -0.00005  -0.00003   2.71475
    R9        2.64867   0.00000   0.00004  -0.00002   0.00002   2.64869
   R10        2.68571   0.00000   0.00003  -0.00001   0.00002   2.68573
   R11        2.64204   0.00002   0.00003   0.00000   0.00004   2.64208
   R12        2.53727   0.00000  -0.00001   0.00000  -0.00002   2.53725
   R13        2.61128   0.00003   0.00000   0.00002   0.00002   2.61130
   R14        2.56427  -0.00002   0.00004  -0.00002   0.00002   2.56429
   R15        2.68989  -0.00001   0.00003   0.00002   0.00005   2.68994
   R16        2.66110   0.00000   0.00002   0.00002   0.00004   2.66113
   R17        1.88423  -0.00001   0.00000   0.00002   0.00002   1.88424
   R18        2.66870   0.00003  -0.00003   0.00010   0.00007   2.66876
   R19        1.88550   0.00001   0.00001   0.00002   0.00003   1.88553
   R20        1.88143   0.00001   0.00001   0.00003   0.00004   1.88146
   R21        2.89555  -0.00006   0.00006  -0.00015  -0.00011   2.89545
   R22        2.89542   0.00003  -0.00004   0.00002  -0.00004   2.89538
   R23        2.12295  -0.00002   0.00000  -0.00006  -0.00005   2.12289
   R24        2.12891   0.00003   0.00002   0.00001   0.00004   2.12894
   R25        2.13726   0.00000   0.00002  -0.00003  -0.00001   2.13725
   R26        2.72134  -0.00002  -0.00002  -0.00003  -0.00005   2.72129
   R27        2.73666   0.00001  -0.00002   0.00001  -0.00001   2.73665
   R28        2.12065   0.00000   0.00008  -0.00010  -0.00004   2.12061
   R29        2.12254  -0.00003  -0.00010   0.00005  -0.00005   2.12249
   R30        5.01223   0.00002   0.00154   0.00189   0.00344   5.01567
   R31        5.33073   0.00001  -0.00025   0.00111   0.00088   5.33162
   R32        2.12061   0.00003  -0.00002  -0.00005  -0.00011   2.12050
   R33        2.12211   0.00001   0.00005  -0.00003   0.00003   2.12213
   R34        2.07038   0.00000   0.00000   0.00000   0.00000   2.07039
    A1        2.01425  -0.00006   0.00003  -0.00005  -0.00002   2.01423
    A2        1.86939  -0.00001  -0.00004   0.00002  -0.00003   1.86936
    A3        1.85853   0.00003   0.00000   0.00006   0.00007   1.85859
    A4        2.22687   0.00000   0.00002  -0.00002   0.00000   2.22687
    A5        2.21144   0.00000  -0.00007  -0.00004  -0.00011   2.21134
    A6        1.84210   0.00000  -0.00004   0.00001  -0.00003   1.84207
    A7        1.83179   0.00000  -0.00002   0.00000  -0.00002   1.83177
    A8        1.99567   0.00000  -0.00001   0.00002   0.00000   1.99567
    A9        2.14392  -0.00001  -0.00001   0.00000  -0.00002   2.14391
   A10        2.04000   0.00001  -0.00002  -0.00001  -0.00003   2.03998
   A11        2.09638   0.00000  -0.00002  -0.00003  -0.00005   2.09633
   A12        2.00359  -0.00001   0.00006  -0.00006   0.00000   2.00359
   A13        2.01915  -0.00001   0.00008  -0.00011  -0.00002   2.01913
   A14        1.99275   0.00000  -0.00001  -0.00008  -0.00009   1.99266
   A15        1.85060  -0.00001  -0.00028   0.00009  -0.00019   1.85040
   A16        1.89874   0.00001   0.00000  -0.00020  -0.00019   1.89855
   A17        1.94007   0.00000  -0.00010   0.00002  -0.00008   1.93999
   A18        1.92961   0.00002   0.00047   0.00002   0.00050   1.93011
   A19        1.91959   0.00000  -0.00007   0.00004  -0.00003   1.91956
   A20        1.92403   0.00000  -0.00002   0.00003  -0.00001   1.92402
   A21        1.97611   0.00003   0.00010   0.00008   0.00018   1.97629
   A22        1.93812   0.00000   0.00002   0.00008   0.00010   1.93822
   A23        1.80206  -0.00001  -0.00001  -0.00003  -0.00004   1.80202
   A24        1.90310  -0.00001  -0.00005  -0.00002  -0.00007   1.90303
   A25        1.89216  -0.00002  -0.00009  -0.00009  -0.00018   1.89199
   A26        1.95088   0.00001   0.00004  -0.00003   0.00001   1.95089
   A27        2.24872   0.00000  -0.00002   0.00001  -0.00001   2.24871
   A28        1.84587   0.00001   0.00001   0.00001   0.00002   1.84589
   A29        2.18854  -0.00001   0.00001  -0.00002  -0.00001   2.18853
   A30        1.92724   0.00000   0.00001  -0.00001   0.00000   1.92724
   A31        2.27682   0.00000  -0.00003  -0.00001  -0.00004   2.27678
   A32        2.07912   0.00001   0.00002   0.00002   0.00004   2.07916
   A33        1.94752   0.00001  -0.00019  -0.00026  -0.00050   1.94702
   A34        1.92817   0.00000   0.00016   0.00012   0.00034   1.92851
   A35        1.84077  -0.00003  -0.00021  -0.00003  -0.00024   1.84052
   A36        2.86937   0.00001  -0.00123  -0.00067  -0.00191   2.86747
   A37        1.91911  -0.00001  -0.00003  -0.00004  -0.00006   1.91905
   A38        1.89995   0.00002   0.00006   0.00016   0.00022   1.90017
   A39        0.97290   0.00000  -0.00043  -0.00066  -0.00109   0.97181
   A40        1.92687   0.00000   0.00020   0.00005   0.00025   1.92712
   A41        1.22335   0.00000  -0.00058   0.00052  -0.00006   1.22328
   A42        1.54166   0.00002   0.00150   0.00035   0.00185   1.54351
   A43        1.86380   0.00001   0.00009   0.00010   0.00017   1.86397
   A44        1.92884   0.00001  -0.00033  -0.00207  -0.00240   1.92644
   A45        1.92740   0.00000   0.00018   0.00008   0.00025   1.92765
   A46        1.92311  -0.00001  -0.00006  -0.00002  -0.00007   1.92304
   A47        0.87753  -0.00002   0.00010  -0.00042  -0.00033   0.87720
   A48        1.92743  -0.00002   0.00004  -0.00024  -0.00017   1.92726
   A49        1.92062   0.00001  -0.00005  -0.00008  -0.00014   1.92048
   A50        1.08619   0.00000   0.00019   0.00085   0.00102   1.08721
   A51        2.42019   0.00000   0.00038   0.00194   0.00232   2.42251
   A52        1.90146   0.00000  -0.00020   0.00016  -0.00004   1.90142
   A53        1.97734   0.00000   0.00003  -0.00001   0.00002   1.97736
   A54        2.11155   0.00000   0.00003  -0.00002   0.00001   2.11156
   A55        2.19423   0.00000  -0.00006   0.00003  -0.00003   2.19420
   A56        2.05090   0.00000  -0.00003   0.00003  -0.00001   2.05090
   A57        2.24550  -0.00001   0.00004  -0.00001   0.00002   2.24552
   A58        1.98678   0.00000  -0.00001  -0.00001  -0.00002   1.98676
   A59        2.17151   0.00001   0.00000  -0.00001  -0.00001   2.17150
   A60        2.06256   0.00000  -0.00004   0.00005   0.00002   2.06257
   A61        2.04814  -0.00002   0.00005  -0.00004   0.00001   2.04815
   A62        1.09987   0.00000   0.00048  -0.00052  -0.00005   1.09982
   A63        1.23706  -0.00001  -0.00029  -0.00085  -0.00113   1.23592
    D1       -2.68965   0.00002  -0.00002   0.00113   0.00112  -2.68853
    D2        1.51787   0.00000  -0.00042   0.00116   0.00073   1.51859
    D3       -0.60388   0.00001  -0.00034   0.00125   0.00091  -0.60297
    D4        1.47082   0.00001   0.00050  -0.00041   0.00009   1.47091
    D5       -0.67692   0.00000   0.00048  -0.00050  -0.00001  -0.67693
    D6       -2.77015   0.00000   0.00044  -0.00049  -0.00005  -2.77021
    D7       -1.03051   0.00000  -0.00088   0.00031  -0.00060  -1.03111
    D8        1.11018   0.00000  -0.00094   0.00016  -0.00079   1.10939
    D9       -3.09078  -0.00001  -0.00073   0.00027  -0.00046  -3.09124
   D10       -0.44645   0.00001   0.00081  -0.00199  -0.00115  -0.44760
   D11       -3.11644   0.00003   0.00148   0.00064   0.00211  -3.11434
   D12       -2.18891   0.00002   0.00153   0.00002   0.00156  -2.18736
   D13       -1.02028   0.00002   0.00168   0.00046   0.00215  -1.01813
   D14        1.08118   0.00002   0.00152   0.00069   0.00221   1.08339
   D15       -1.74588   0.00000   0.00094   0.00061   0.00155  -1.74434
   D16        0.42108   0.00002   0.00099   0.00075   0.00174   0.42282
   D17        2.54875   0.00001   0.00095   0.00065   0.00160   2.55035
   D18        1.30395  -0.00001  -0.00035  -0.00033  -0.00068   1.30327
   D19       -2.81227   0.00000  -0.00029  -0.00019  -0.00048  -2.81276
   D20       -0.68461   0.00000  -0.00034  -0.00029  -0.00062  -0.68523
   D21       -0.06183  -0.00002  -0.00106  -0.00076  -0.00182  -0.06365
   D22        3.09108  -0.00001  -0.00094  -0.00061  -0.00155   3.08953
   D23       -3.12710   0.00000   0.00001   0.00003   0.00004  -3.12706
   D24        0.02581   0.00000   0.00013   0.00017   0.00031   0.02612
   D25       -3.09453   0.00001   0.00088   0.00065   0.00153  -3.09301
   D26        0.05790   0.00001   0.00110   0.00076   0.00186   0.05976
   D27       -0.02838   0.00000  -0.00017  -0.00013  -0.00030  -0.02868
   D28        3.12406   0.00000   0.00005  -0.00002   0.00003   3.12409
   D29       -0.00011   0.00001  -0.00004   0.00009   0.00005  -0.00006
   D30       -3.13719   0.00001   0.00017   0.00015   0.00032  -3.13687
   D31        0.01761  -0.00001   0.00013   0.00002   0.00015   0.01776
   D32       -3.13543   0.00000  -0.00010  -0.00010  -0.00019  -3.13563
   D33       -3.10582   0.00001   0.00023   0.00033   0.00055  -3.10527
   D34        0.02240   0.00000   0.00008   0.00016   0.00024   0.02264
   D35       -0.04007   0.00000  -0.00008  -0.00015  -0.00023  -0.04031
   D36        3.05259   0.00000   0.00019   0.00000   0.00019   3.05278
   D37        3.11595   0.00000  -0.00010  -0.00012  -0.00022   3.11573
   D38       -0.02950   0.00000  -0.00016   0.00001  -0.00015  -0.02964
   D39        0.05586   0.00001   0.00059   0.00046   0.00105   0.05691
   D40       -3.08959   0.00001   0.00053   0.00059   0.00112  -3.08846
   D41        0.04699   0.00000   0.00013   0.00007   0.00021   0.04720
   D42       -3.04604   0.00000  -0.00014  -0.00008  -0.00022  -3.04626
   D43        3.10455  -0.00001  -0.00058  -0.00052  -0.00110   3.10344
   D44        0.01151  -0.00001  -0.00085  -0.00068  -0.00153   0.00999
   D45        0.18912  -0.00001   0.00031  -0.00073  -0.00042   0.18871
   D46       -2.99791  -0.00001   0.00056  -0.00059  -0.00002  -2.99793
   D47        2.56783  -0.00002   0.00049  -0.00106  -0.00058   2.56725
   D48       -0.61920  -0.00002   0.00074  -0.00092  -0.00018  -0.61938
   D49        1.24218   0.00000  -0.00132   0.00152   0.00023   1.24241
   D50       -0.90368   0.00000  -0.00138   0.00158   0.00019  -0.90350
   D51       -3.01659  -0.00001  -0.00165   0.00143  -0.00022  -3.01681
   D52       -1.71906   0.00000   0.00006   0.00141   0.00146  -1.71760
   D53       -2.98580   0.00001  -0.00123   0.00134   0.00016  -2.98564
   D54        1.15153   0.00001  -0.00129   0.00140   0.00011   1.15164
   D55       -0.96138   0.00000  -0.00156   0.00126  -0.00029  -0.96167
   D56        0.33615   0.00000   0.00015   0.00123   0.00139   0.33754
   D57       -0.85696   0.00002  -0.00099   0.00142   0.00046  -0.85650
   D58       -3.00282   0.00001  -0.00105   0.00148   0.00042  -3.00241
   D59        1.16745   0.00000  -0.00132   0.00133   0.00001   1.16746
   D60        2.46498   0.00001   0.00039   0.00131   0.00169   2.46667
   D61       -2.91984  -0.00001  -0.00027  -0.00319  -0.00345  -2.92330
   D62        1.56535  -0.00001   0.00021  -0.00036  -0.00014   1.56521
   D63        1.26720  -0.00001  -0.00056  -0.00320  -0.00376   1.26344
   D64       -0.83267  -0.00001  -0.00032  -0.00320  -0.00352  -0.83618
   D65        1.33789   0.00000  -0.00020  -0.00319  -0.00339   1.33450
   D66       -0.46010  -0.00001   0.00028  -0.00036  -0.00008  -0.46018
   D67       -0.75825   0.00000  -0.00049  -0.00321  -0.00370  -0.76195
   D68       -2.85812  -0.00001  -0.00025  -0.00320  -0.00345  -2.86157
   D69       -0.78833   0.00000  -0.00041  -0.00327  -0.00368  -0.79202
   D70       -2.58633  -0.00001   0.00007  -0.00044  -0.00037  -2.58670
   D71       -2.88448   0.00000  -0.00070  -0.00329  -0.00399  -2.88847
   D72        1.29884  -0.00001  -0.00045  -0.00329  -0.00374   1.29510
   D73       -0.01686  -0.00001  -0.00006  -0.00017  -0.00024  -0.01709
   D74        3.12080  -0.00001  -0.00024  -0.00022  -0.00046   3.12034
   D75        3.13555   0.00000   0.00005  -0.00003   0.00002   3.13557
   D76       -0.00998   0.00000  -0.00013  -0.00008  -0.00021  -0.01019
   D77        0.00294   0.00000  -0.00013   0.00008  -0.00005   0.00288
   D78       -3.13428   0.00000  -0.00007  -0.00007  -0.00014  -3.13442
   D79       -3.13381   0.00000   0.00009   0.00014   0.00023  -3.13358
   D80        0.01216   0.00000   0.00015  -0.00001   0.00015   0.01230
   D81       -2.70552  -0.00001   0.00074  -0.00014   0.00063  -2.70489
   D82       -0.54832   0.00000   0.00059  -0.00041   0.00018  -0.54814
   D83        1.54834   0.00002   0.00078  -0.00020   0.00057   1.54892
   D84        0.14609   0.00000  -0.00062  -0.00081  -0.00142   0.14468
   D85       -1.13185   0.00000  -0.00257   0.00040  -0.00220  -1.13405
   D86       -0.46264   0.00000  -0.00019  -0.00191  -0.00210  -0.46475
   D87       -2.78919   0.00000  -0.00141  -0.00193  -0.00333  -2.79252
   D88        1.53181   0.00001  -0.00111  -0.00175  -0.00286   1.52895
   D89       -0.97034   0.00000  -0.00120  -0.00085  -0.00207  -0.97241
   D90        0.69063   0.00000  -0.00083   0.00081  -0.00002   0.69062
   D91       -2.76730   0.00000  -0.00160  -0.00211  -0.00371  -2.77101
   D92        1.98811  -0.00001  -0.00129  -0.00222  -0.00350   1.98461
   D93       -1.65286  -0.00001  -0.00019   0.00137   0.00118  -1.65167
   D94        0.40463  -0.00001   0.00005   0.00139   0.00145   0.40608
   D95        0.14642   0.00000  -0.00061  -0.00085  -0.00144   0.14498
   D96        2.51595   0.00000  -0.00011   0.00125   0.00115   2.51709
         Item               Value     Threshold  Converged?
 Maximum Force            0.000066     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.010729     0.001800     NO 
 RMS     Displacement     0.001783     0.001200     NO 
 Predicted change in Energy=-3.479119D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397837    1.351457    0.272916
      2          8           0        2.560481   -0.398514    2.583195
      3          8           0        3.979617   -1.546147   -1.190480
      4          8           0       -4.001996   -0.613503    1.377622
      5          7           0        0.020794    1.400416    0.055428
      6          7           0       -1.766665    1.574287    1.506843
      7          7           0       -0.635095   -0.730791   -1.098355
      8          7           0       -2.760617   -1.601718   -0.256795
      9          7           0       -1.609238   -2.657122   -2.091276
     10          6           0        2.819269   -0.014311    0.194438
     11          6           0        1.289624    1.696498   -0.549694
     12          6           0       -0.803980    0.293148   -0.185938
     13          6           0       -1.916357    0.429445    0.718371
     14          6           0        3.497308   -0.325187    1.532821
     15          6           0        3.815891   -0.157382   -0.960473
     16          6           0       -0.608588    2.122412    1.105422
     17          6           0       -2.971826   -0.561762    0.691943
     18          6           0       -1.644445   -1.637599   -1.114659
     19          1           0        1.943474   -0.700528    0.039234
     20          1           0        1.350200    1.178651   -1.548377
     21          1           0        1.382830    2.818918   -0.652707
     22          1           0        4.277783    0.449677    1.755822
     23          1           0        3.963314   -1.345523    1.475641
     24          1           0        4.797978    0.313748   -0.690841
     25          1           0        3.412160    0.342879   -1.881252
     26          1           0       -0.160619    3.037587    1.508070
     27          1           0       -3.482407   -2.283790   -0.346261
     28          1           0        2.111397    0.455699    2.623523
     29          1           0        4.626161   -1.631597   -1.900992
     30          1           0       -0.748766   -2.728009   -2.591399
     31          1           0       -1.993422   -3.533042   -1.814793
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.902799   0.000000
     3  O    3.611048   4.191854   0.000000
     4  O    6.785227   6.675757   8.436298   0.000000
     5  N    2.387474   4.009460   5.089873   4.689020   0.000000
     6  N    4.349173   4.875927   7.073360   3.130468   2.309079
     7  N    3.926171   4.886300   4.687096   4.180938   2.510667
     8  N    5.967535   6.150392   6.804823   2.277918   4.104453
     9  N    6.141234   6.658719   5.768969   4.683473   4.871237
    10  C    1.431463   2.433259   2.368739   6.949001   3.138828
    11  C    1.422630   3.977329   4.261622   6.087027   1.436581
    12  C    3.403262   4.412039   5.222539   3.673424   1.401625
    13  C    4.434050   4.919874   6.504551   2.423271   2.266016
    14  C    2.367980   1.409364   3.023200   7.506449   4.152896
    15  C    2.410128   3.767198   1.417173   8.172765   4.226292
    16  C    3.213414   4.310671   6.307228   4.367441   1.421228
    17  C    5.715704   5.848923   7.268775   1.238581   3.634704
    18  C    5.215348   5.735055   5.625316   3.580264   3.656728
    19  H    2.114638   2.635081   2.524509   6.094873   2.847969
    20  H    2.108201   4.584988   3.803479   6.357617   2.094920
    21  H    2.010090   4.712727   5.107475   6.700754   2.090155
    22  H    2.558596   2.086409   3.571123   8.356323   4.681581
    23  H    3.342299   2.022732   2.673708   7.999477   5.010055
    24  H    2.786816   4.029023   2.092501   9.087237   4.955729
    25  H    2.585831   4.605031   2.089879   8.155037   4.046044
    26  H    3.303685   4.512989   6.740500   5.301288   2.196226
    27  H    6.940869   6.975132   7.545769   2.455933   5.099720
    28  H    2.531754   0.965910   4.695131   6.330011   3.443577
    29  H    4.311602   5.088758   0.964441   9.286060   5.850648
    30  H    5.894697   6.569177   5.071191   5.550475   4.964052
    31  H    6.892025   7.064389   6.325718   4.769654   5.647459
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657990   0.000000
     8  N    3.766347   2.446340   0.000000
     9  N    5.556623   2.376046   2.409330   0.000000
    10  C    5.027608   3.757299   5.818815   5.640976   0.000000
    11  C    3.685808   3.145999   5.231489   5.452879   2.412554
    12  C    2.331005   1.381839   2.724696   3.603171   3.656111
    13  C    1.398127   2.507643   2.406106   4.185133   4.785142
    14  C    5.596256   4.915726   6.632788   6.681977   1.532205
    15  C    6.344387   4.489887   6.769913   6.079427   1.532169
    16  C    1.342655   3.605289   4.511763   5.836448   4.140735
    17  C    2.584411   2.948568   1.423454   3.740787   5.838150
    18  C    4.147701   1.356965   1.408212   1.412248   4.926819
    19  H    4.592798   2.818518   4.798776   4.581386   1.123387
    20  H    4.382436   2.791037   5.128105   4.875056   2.572688
    21  H    4.016476   4.107440   6.071814   6.403825   3.287583
    22  H    6.153218   5.803121   7.602495   7.688263   2.186429
    23  H    6.431090   5.305537   6.948253   6.745111   2.173118
    24  H    7.036569   5.547559   7.809594   7.199979   2.192402
    25  H    6.309974   4.259808   6.672593   5.853081   2.188057
    26  H    2.172701   4.606436   5.603382   6.890827   4.463120
    27  H    4.611130   3.329359   0.997099   2.587124   6.719673
    28  H    4.187789   4.775286   6.022102   6.764770   2.573412
    29  H    7.922073   5.397823   7.567613   6.322033   3.204886
    30  H    6.028388   2.496193   3.281228   0.997778   5.277871
    31  H    6.096679   3.195457   2.597298   0.995628   6.291301
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546544   0.000000
    13  C    3.673108   1.440046   0.000000
    14  C    3.646635   4.673066   5.526351   0.000000
    15  C    3.160322   4.705962   6.001795   2.519160   0.000000
    16  C    2.554216   2.247665   2.173983   4.799145   5.389007
    17  C    4.980096   2.490202   1.448173   6.527843   6.997649
    18  C    4.477070   2.301454   2.776078   5.930362   5.659512
    19  H    2.553447   2.930290   4.078770   2.187712   2.190973
    20  H    1.126589   2.698305   4.045967   4.045415   2.865352
    21  H    1.130984   3.373356   4.298147   4.374122   3.856536
    22  H    3.974803   5.442357   6.280452   1.122179   2.821369
    23  H    4.528189   5.307841   6.188255   1.123173   2.714417
    24  H    3.773654   5.624702   6.861599   2.654177   1.122123
    25  H    2.847892   4.544491   5.929471   3.479865   1.122985
    26  H    2.852387   3.288696   3.241703   4.968831   5.666935
    27  H    6.217424   3.720253   3.308716   7.488891   7.626533
    28  H    3.504882   4.052026   4.455681   1.928772   4.015743
    29  H    4.902520   6.011030   7.342581   3.843448   1.927284
    30  H    5.282032   3.862212   4.720950   6.388419   5.486723
    31  H    6.302932   4.325236   4.703633   7.186443   6.772965
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600090   0.000000
    18  C    4.487700   2.486600   0.000000
    19  H    3.952060   4.960390   3.883650   0.000000
    20  H    3.430770   5.169911   4.133676   2.530572   0.000000
    21  H    2.746249   5.674515   5.407249   3.630373   1.869161
    22  H    5.205544   7.396734   6.904286   3.117474   4.474358
    23  H    5.750298   7.023150   6.184005   2.561061   4.726997
    24  H    5.977356   7.940306   6.744789   3.116080   3.656582
    25  H    5.315390   6.942261   5.484451   2.633249   2.249666
    26  H    1.095603   4.639425   5.562177   4.534114   3.883308
    27  H    5.457182   2.074594   2.094302   5.665290   6.065284
    28  H    3.532829   5.532214   5.697566   2.836126   4.301956
    29  H    7.108706   8.099214   6.319719   3.439211   4.330560
    30  H    6.100223   4.518292   2.042546   4.275402   4.555826
    31  H    6.513799   4.008679   2.050530   5.192273   5.783670
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.449165   0.000000
    23  H    5.341473   1.843946   0.000000
    24  H    4.235630   2.505043   2.853679   0.000000
    25  H    3.429034   3.740190   3.797789   1.827134   0.000000
    26  H    2.664396   5.143741   6.018266   6.069776   5.613706
    27  H    7.057058   8.491828   7.722592   8.685085   7.535956
    28  H    4.104789   2.333703   2.826947   4.268826   4.690172
    29  H    5.646636   4.222009   3.452948   2.297466   2.317918
    30  H    6.250651   7.366289   6.376189   6.605359   5.219958
    31  H    7.286763   8.242533   7.148069   7.885693   6.651879
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541396   0.000000
    28  H    3.615582   6.900367   0.000000
    29  H    7.505747   8.281993   5.581404   0.000000
    30  H    7.098849   3.565216   6.746254   5.528889   0.000000
    31  H    7.587736   2.436040   7.242806   6.887800   1.673429
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278978   -1.054642   -0.683615
      2          8           0       -2.254381   -1.212813    2.214766
      3          8           0       -3.560156    2.209899    0.177211
      4          8           0        4.291844   -0.767709    0.984096
      5          7           0        0.079864   -1.131561   -1.044140
      6          7           0        1.844588   -2.339630   -0.173414
      7          7           0        0.947031    1.181387   -0.594985
      8          7           0        3.153171    1.134611    0.461112
      9          7           0        2.110289    3.210635   -0.177159
     10          6           0       -2.558541    0.063377    0.165481
     11          6           0       -1.214484   -0.867431   -1.608645
     12          6           0        1.012966   -0.198675   -0.571281
     13          6           0        2.108320   -0.972463   -0.046701
     14          6           0       -3.197032   -0.516611    1.431811
     15          6           0       -3.538830    0.995866   -0.553574
     16          6           0        0.635224   -2.406927   -0.752751
     17          6           0        3.259679   -0.284340    0.499253
     18          6           0        2.043900    1.802490   -0.092526
     19          1           0       -1.617548    0.617441    0.429194
     20          1           0       -1.224785    0.176716   -2.031557
     21          1           0       -1.422485   -1.644295   -2.403845
     22          1           0       -4.052078   -1.189035    1.156078
     23          1           0       -3.556251    0.329191    2.077643
     24          1           0       -4.563171    0.538762   -0.584251
     25          1           0       -3.191311    1.182601   -1.604981
     26          1           0        0.097117   -3.327368   -1.004889
     27          1           0        3.940748    1.654650    0.782809
     28          1           0       -1.895032   -1.920503    1.664288
     29          1           0       -4.196739    2.784168   -0.264518
     30          1           0        1.260062    3.653820   -0.453318
     31          1           0        2.583023    3.666159    0.571370
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6069131      0.2695113      0.2234923
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0243192682 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144063761562     A.U. after   10 cycles
             Convg  =    0.6066D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000004365    0.000024440   -0.000015056
      2        8           0.000052650   -0.000002506    0.000057425
      3        8          -0.000034053   -0.000015820   -0.000050226
      4        8          -0.000013625    0.000003414    0.000012697
      5        7           0.000005250    0.000034930   -0.000044008
      6        7           0.000002322   -0.000001223    0.000016570
      7        7          -0.000032486   -0.000049062   -0.000013952
      8        7          -0.000016906   -0.000004580    0.000000105
      9        7          -0.000036304   -0.000014214   -0.000017994
     10        6           0.000009952   -0.000007998    0.000002145
     11        6           0.000010077   -0.000045370    0.000055277
     12        6           0.000003062    0.000004245    0.000030779
     13        6           0.000009826   -0.000001672   -0.000010088
     14        6          -0.000089288   -0.000037201   -0.000074671
     15        6          -0.000029999    0.000031316    0.000004180
     16        6          -0.000004551    0.000004954    0.000005373
     17        6           0.000012211   -0.000029835   -0.000039116
     18        6           0.000045574    0.000034905    0.000036164
     19        1          -0.000007005    0.000011620   -0.000001544
     20        1           0.000005377   -0.000009393   -0.000015218
     21        1           0.000001762    0.000016250   -0.000000385
     22        1          -0.000006443    0.000010983    0.000031714
     23        1           0.000013232    0.000008916    0.000010758
     24        1           0.000073072    0.000022377   -0.000005916
     25        1          -0.000015660   -0.000023849   -0.000014837
     26        1           0.000000855    0.000005756   -0.000002586
     27        1           0.000009146    0.000008268   -0.000012283
     28        1          -0.000007192    0.000003181    0.000002734
     29        1           0.000030556   -0.000005502    0.000035172
     30        1          -0.000004872    0.000016489    0.000001162
     31        1           0.000017825    0.000006183    0.000015625
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000089288 RMS     0.000026208

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000040964 RMS     0.000011051
 Search for a local minimum.
 Step number  50 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50
 DE= -4.95D-07 DEPred=-3.48D-07 R= 1.42D+00
 Trust test= 1.42D+00 RLast= 1.68D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00017   0.00061   0.00256   0.00335   0.00347
     Eigenvalues ---    0.00491   0.00692   0.00903   0.01073   0.01443
     Eigenvalues ---    0.01625   0.01771   0.01929   0.02008   0.02244
     Eigenvalues ---    0.02336   0.02431   0.02605   0.03215   0.03301
     Eigenvalues ---    0.03396   0.03749   0.03939   0.04293   0.04545
     Eigenvalues ---    0.05133   0.05634   0.06104   0.06505   0.07322
     Eigenvalues ---    0.07788   0.07892   0.08127   0.09364   0.11087
     Eigenvalues ---    0.11899   0.12489   0.13287   0.14580   0.15211
     Eigenvalues ---    0.15988   0.16024   0.16409   0.17067   0.17774
     Eigenvalues ---    0.21055   0.22713   0.24224   0.24513   0.24555
     Eigenvalues ---    0.24998   0.25120   0.25677   0.25806   0.26566
     Eigenvalues ---    0.28947   0.29960   0.31146   0.32217   0.34077
     Eigenvalues ---    0.34272   0.34916   0.34957   0.35831   0.36291
     Eigenvalues ---    0.38140   0.40740   0.43001   0.43312   0.43809
     Eigenvalues ---    0.44944   0.45296   0.45929   0.46506   0.47530
     Eigenvalues ---    0.49105   0.50791   0.52179   0.53069   0.53196
     Eigenvalues ---    0.53973   0.55791   0.57636   0.61404   0.67492
     Eigenvalues ---    0.87122   0.981071000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-8.23500876D-08.
 DIIS coeffs:      1.35179     -0.09193     -0.40601      0.02025      0.12589
 Iteration  1 RMS(Cart)=  0.00153156 RMS(Int)=  0.00001271
 Iteration  2 RMS(Cart)=  0.00000377 RMS(Int)=  0.00001224
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001224
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70507   0.00000   0.00016   0.00005   0.00021   2.70528
    R2        2.68838  -0.00003  -0.00008  -0.00005  -0.00013   2.68825
    R3        2.66331   0.00001   0.00007  -0.00008  -0.00001   2.66330
    R4        1.82531   0.00001   0.00003   0.00000   0.00004   1.82534
    R5        2.67807   0.00002  -0.00005   0.00008   0.00003   2.67809
    R6        1.82253   0.00000   0.00000  -0.00001  -0.00001   1.82252
    R7        2.34058   0.00002   0.00000   0.00001   0.00001   2.34058
    R8        2.71475  -0.00001  -0.00001   0.00002   0.00001   2.71476
    R9        2.64869   0.00001   0.00003   0.00003   0.00006   2.64875
   R10        2.68573   0.00001   0.00002   0.00004   0.00006   2.68579
   R11        2.64208   0.00001   0.00003   0.00003   0.00006   2.64214
   R12        2.53725   0.00001  -0.00001   0.00000  -0.00001   2.53724
   R13        2.61130   0.00002   0.00002   0.00004   0.00007   2.61136
   R14        2.56429  -0.00004   0.00000  -0.00006  -0.00006   2.56423
   R15        2.68994  -0.00002   0.00002  -0.00008  -0.00006   2.68988
   R16        2.66113  -0.00002   0.00003  -0.00001   0.00002   2.66115
   R17        1.88424  -0.00001   0.00001  -0.00003  -0.00002   1.88422
   R18        2.66876  -0.00001   0.00005  -0.00003   0.00002   2.66879
   R19        1.88553  -0.00001   0.00002  -0.00002   0.00001   1.88553
   R20        1.88146  -0.00001   0.00003  -0.00002   0.00001   1.88147
   R21        2.89545   0.00001   0.00007  -0.00019  -0.00012   2.89532
   R22        2.89538   0.00001  -0.00003   0.00008   0.00003   2.89541
   R23        2.12289   0.00000  -0.00003  -0.00002  -0.00005   2.12284
   R24        2.12894   0.00002   0.00004   0.00006   0.00009   2.12904
   R25        2.13725   0.00002   0.00003   0.00006   0.00008   2.13733
   R26        2.72129  -0.00001  -0.00004  -0.00005  -0.00009   2.72120
   R27        2.73665   0.00002   0.00000   0.00004   0.00004   2.73669
   R28        2.12061   0.00000   0.00009   0.00005   0.00012   2.12073
   R29        2.12249   0.00000  -0.00007   0.00000  -0.00008   2.12241
   R30        5.01567   0.00002   0.00275   0.00056   0.00332   5.01899
   R31        5.33162   0.00002   0.00043  -0.00097  -0.00052   5.33110
   R32        2.12050   0.00003   0.00006   0.00004   0.00005   2.12056
   R33        2.12213   0.00001   0.00002   0.00000   0.00002   2.12216
   R34        2.07039   0.00000   0.00001   0.00001   0.00002   2.07041
    A1        2.01423  -0.00003  -0.00001  -0.00003  -0.00004   2.01419
    A2        1.86936   0.00001   0.00005  -0.00009  -0.00004   1.86933
    A3        1.85859   0.00001  -0.00003   0.00007   0.00004   1.85863
    A4        2.22687   0.00001   0.00000   0.00003   0.00002   2.22689
    A5        2.21134   0.00000  -0.00007  -0.00002  -0.00009   2.21124
    A6        1.84207  -0.00001  -0.00004  -0.00004  -0.00008   1.84199
    A7        1.83177   0.00000  -0.00002  -0.00001  -0.00003   1.83175
    A8        1.99567   0.00000  -0.00001  -0.00001  -0.00001   1.99566
    A9        2.14391  -0.00001  -0.00003  -0.00005  -0.00007   2.14383
   A10        2.03998   0.00001   0.00000   0.00008   0.00008   2.04005
   A11        2.09633   0.00000  -0.00005  -0.00004  -0.00009   2.09624
   A12        2.00359  -0.00001  -0.00002  -0.00006  -0.00008   2.00351
   A13        2.01913  -0.00002  -0.00005  -0.00004  -0.00009   2.01904
   A14        1.99266   0.00001  -0.00009   0.00002  -0.00007   1.99259
   A15        1.85040   0.00000  -0.00017  -0.00005  -0.00022   1.85018
   A16        1.89855   0.00000  -0.00015  -0.00003  -0.00017   1.89838
   A17        1.93999   0.00000  -0.00012  -0.00003  -0.00015   1.93984
   A18        1.93011   0.00000   0.00042  -0.00011   0.00031   1.93042
   A19        1.91956   0.00000  -0.00001   0.00016   0.00015   1.91971
   A20        1.92402   0.00000   0.00002   0.00006   0.00007   1.92409
   A21        1.97629   0.00002   0.00013   0.00013   0.00025   1.97655
   A22        1.93822  -0.00001   0.00003  -0.00002   0.00001   1.93823
   A23        1.80202  -0.00001   0.00001  -0.00006  -0.00005   1.80197
   A24        1.90303   0.00000  -0.00007   0.00004  -0.00003   1.90300
   A25        1.89199  -0.00001  -0.00012  -0.00005  -0.00017   1.89182
   A26        1.95089   0.00000   0.00002  -0.00004  -0.00003   1.95086
   A27        2.24871   0.00001  -0.00001   0.00002   0.00001   2.24871
   A28        1.84589   0.00001   0.00002   0.00003   0.00005   1.84594
   A29        2.18853  -0.00002  -0.00001  -0.00005  -0.00006   2.18847
   A30        1.92724   0.00000   0.00000   0.00000   0.00001   1.92725
   A31        2.27678   0.00000  -0.00004  -0.00002  -0.00006   2.27672
   A32        2.07916   0.00000   0.00003   0.00002   0.00005   2.07921
   A33        1.94702   0.00003  -0.00009   0.00039   0.00022   1.94724
   A34        1.92851  -0.00001   0.00004  -0.00014  -0.00004   1.92847
   A35        1.84052  -0.00002  -0.00018  -0.00011  -0.00029   1.84023
   A36        2.86747   0.00004  -0.00157  -0.00015  -0.00171   2.86575
   A37        1.91905   0.00000  -0.00010  -0.00007  -0.00016   1.91890
   A38        1.90017   0.00000   0.00014   0.00009   0.00023   1.90040
   A39        0.97181   0.00000  -0.00086  -0.00006  -0.00093   0.97088
   A40        1.92712   0.00000   0.00021  -0.00016   0.00004   1.92716
   A41        1.22328   0.00000  -0.00032  -0.00052  -0.00084   1.22244
   A42        1.54351  -0.00001   0.00172   0.00059   0.00230   1.54581
   A43        1.86397   0.00000   0.00012  -0.00002   0.00009   1.86406
   A44        1.92644   0.00000  -0.00196  -0.00071  -0.00267   1.92377
   A45        1.92765   0.00000   0.00019  -0.00002   0.00017   1.92781
   A46        1.92304  -0.00001  -0.00003  -0.00021  -0.00023   1.92280
   A47        0.87720   0.00000  -0.00013   0.00021   0.00007   0.87727
   A48        1.92726   0.00000  -0.00018   0.00013  -0.00004   1.92722
   A49        1.92048   0.00001  -0.00004   0.00000  -0.00004   1.92044
   A50        1.08721   0.00000   0.00068   0.00015   0.00082   1.08803
   A51        2.42251   0.00001   0.00190   0.00091   0.00280   2.42531
   A52        1.90142   0.00001  -0.00006   0.00012   0.00006   1.90148
   A53        1.97736   0.00000   0.00003   0.00000   0.00003   1.97739
   A54        2.11156   0.00000   0.00003  -0.00004  -0.00002   2.11155
   A55        2.19420   0.00000  -0.00005   0.00003  -0.00002   2.19418
   A56        2.05090   0.00000   0.00000   0.00005   0.00005   2.05095
   A57        2.24552  -0.00001   0.00001  -0.00007  -0.00006   2.24546
   A58        1.98676   0.00000  -0.00001   0.00002   0.00001   1.98677
   A59        2.17150   0.00002   0.00001   0.00006   0.00007   2.17157
   A60        2.06257   0.00000   0.00001   0.00001   0.00002   2.06259
   A61        2.04815  -0.00003  -0.00001  -0.00007  -0.00008   2.04807
   A62        1.09982   0.00000   0.00016   0.00029   0.00044   1.10026
   A63        1.23592  -0.00001  -0.00085  -0.00038  -0.00122   1.23470
    D1       -2.68853   0.00000   0.00041  -0.00025   0.00017  -2.68837
    D2        1.51859   0.00000   0.00009  -0.00008   0.00001   1.51860
    D3       -0.60297   0.00000   0.00024  -0.00011   0.00013  -0.60284
    D4        1.47091   0.00001   0.00032  -0.00002   0.00030   1.47121
    D5       -0.67693   0.00000   0.00029  -0.00015   0.00014  -0.67679
    D6       -2.77021   0.00001   0.00025  -0.00006   0.00019  -2.77001
    D7       -1.03111  -0.00001  -0.00077   0.00075  -0.00006  -1.03117
    D8        1.10939   0.00001  -0.00094   0.00082  -0.00014   1.10925
    D9       -3.09124  -0.00001  -0.00078   0.00050  -0.00028  -3.09152
   D10       -0.44760   0.00002   0.00031   0.00331   0.00366  -0.44394
   D11       -3.11434   0.00002   0.00082   0.00254   0.00335  -3.11099
   D12       -2.18736   0.00002   0.00049   0.00269   0.00318  -2.18418
   D13       -1.01813   0.00002   0.00078   0.00267   0.00345  -1.01468
   D14        1.08339   0.00002   0.00081   0.00266   0.00348   1.08687
   D15       -1.74434   0.00000   0.00116   0.00005   0.00121  -1.74312
   D16        0.42282   0.00000   0.00124   0.00014   0.00139   0.42421
   D17        2.55035   0.00000   0.00115   0.00009   0.00123   2.55158
   D18        1.30327   0.00000  -0.00063  -0.00045  -0.00109   1.30218
   D19       -2.81276   0.00000  -0.00055  -0.00036  -0.00091  -2.81367
   D20       -0.68523   0.00000  -0.00065  -0.00042  -0.00107  -0.68630
   D21       -0.06365  -0.00001  -0.00149  -0.00049  -0.00198  -0.06563
   D22        3.08953   0.00000  -0.00136  -0.00023  -0.00160   3.08793
   D23       -3.12706   0.00000   0.00001  -0.00007  -0.00006  -3.12712
   D24        0.02612   0.00000   0.00013   0.00018   0.00032   0.02644
   D25       -3.09301   0.00001   0.00136   0.00018   0.00154  -3.09146
   D26        0.05976   0.00001   0.00149   0.00045   0.00194   0.06170
   D27       -0.02868   0.00000  -0.00011  -0.00023  -0.00034  -0.02902
   D28        3.12409   0.00000   0.00001   0.00004   0.00005   3.12414
   D29       -0.00006   0.00000   0.00005  -0.00004   0.00001  -0.00005
   D30       -3.13687   0.00001   0.00034   0.00008   0.00042  -3.13646
   D31        0.01776   0.00000   0.00004   0.00017   0.00021   0.01797
   D32       -3.13563   0.00000  -0.00010  -0.00012  -0.00021  -3.13584
   D33       -3.10527   0.00000   0.00035   0.00028   0.00063  -3.10464
   D34        0.02264   0.00000   0.00020  -0.00002   0.00018   0.02282
   D35       -0.04031   0.00000  -0.00013  -0.00007  -0.00020  -0.04051
   D36        3.05278  -0.00001   0.00005  -0.00007  -0.00002   3.05276
   D37        3.11573   0.00000  -0.00012  -0.00011  -0.00023   3.11550
   D38       -0.02964   0.00000  -0.00015  -0.00010  -0.00025  -0.02989
   D39        0.05691   0.00000   0.00096  -0.00001   0.00096   0.05786
   D40       -3.08846   0.00001   0.00094   0.00000   0.00093  -3.08753
   D41        0.04720   0.00000   0.00012   0.00014   0.00026   0.04746
   D42       -3.04626   0.00001  -0.00006   0.00014   0.00008  -3.04618
   D43        3.10344  -0.00001  -0.00099   0.00004  -0.00095   3.10249
   D44        0.00999   0.00000  -0.00117   0.00004  -0.00113   0.00885
   D45        0.18871   0.00000  -0.00031  -0.00002  -0.00033   0.18838
   D46       -2.99793  -0.00001  -0.00014  -0.00001  -0.00016  -2.99809
   D47        2.56725  -0.00002  -0.00053  -0.00010  -0.00063   2.56663
   D48       -0.61938  -0.00002  -0.00036  -0.00010  -0.00046  -0.61984
   D49        1.24241   0.00001  -0.00038  -0.00042  -0.00076   1.24164
   D50       -0.90350   0.00001  -0.00029  -0.00046  -0.00076  -0.90425
   D51       -3.01681   0.00001  -0.00057  -0.00028  -0.00085  -3.01766
   D52       -1.71760   0.00000   0.00114   0.00039   0.00151  -1.71609
   D53       -2.98564   0.00002  -0.00044  -0.00055  -0.00093  -2.98657
   D54        1.15164   0.00001  -0.00035  -0.00058  -0.00092   1.15072
   D55       -0.96167   0.00001  -0.00063  -0.00040  -0.00102  -0.96269
   D56        0.33754   0.00000   0.00108   0.00027   0.00135   0.33888
   D57       -0.85650   0.00001  -0.00014  -0.00045  -0.00054  -0.85704
   D58       -3.00241   0.00000  -0.00005  -0.00048  -0.00053  -3.00294
   D59        1.16746   0.00001  -0.00033  -0.00030  -0.00063   1.16684
   D60        2.46667   0.00000   0.00138   0.00037   0.00174   2.46841
   D61       -2.92330   0.00000  -0.00269  -0.00093  -0.00361  -2.92691
   D62        1.56521   0.00000  -0.00003  -0.00004  -0.00006   1.56514
   D63        1.26344   0.00001  -0.00289  -0.00096  -0.00385   1.25959
   D64       -0.83618  -0.00001  -0.00267  -0.00119  -0.00387  -0.84005
   D65        1.33450   0.00000  -0.00264  -0.00079  -0.00342   1.33108
   D66       -0.46018   0.00000   0.00003   0.00010   0.00013  -0.46005
   D67       -0.76195   0.00000  -0.00284  -0.00082  -0.00366  -0.76561
   D68       -2.86157  -0.00001  -0.00262  -0.00105  -0.00367  -2.86525
   D69       -0.79202   0.00000  -0.00292  -0.00095  -0.00386  -0.79588
   D70       -2.58670   0.00000  -0.00026  -0.00006  -0.00031  -2.58701
   D71       -2.88847   0.00000  -0.00312  -0.00098  -0.00410  -2.89257
   D72        1.29510  -0.00001  -0.00290  -0.00121  -0.00412   1.29098
   D73       -0.01709   0.00000  -0.00012  -0.00009  -0.00021  -0.01731
   D74        3.12034   0.00000  -0.00037  -0.00020  -0.00057   3.11977
   D75        3.13557   0.00000   0.00000   0.00015   0.00015   3.13572
   D76       -0.01019   0.00000  -0.00025   0.00004  -0.00021  -0.01039
   D77        0.00288   0.00000  -0.00014  -0.00010  -0.00024   0.00264
   D78       -3.13442   0.00000  -0.00010  -0.00011  -0.00021  -3.13464
   D79       -3.13358   0.00000   0.00017   0.00003   0.00020  -3.13338
   D80        0.01230   0.00000   0.00020   0.00002   0.00022   0.01252
   D81       -2.70489  -0.00003   0.00046  -0.00025   0.00024  -2.70465
   D82       -0.54814   0.00000   0.00030   0.00009   0.00039  -0.54775
   D83        1.54892   0.00000   0.00054   0.00006   0.00060   1.54952
   D84        0.14468   0.00001  -0.00122  -0.00045  -0.00166   0.14301
   D85       -1.13405  -0.00002  -0.00348  -0.00346  -0.00697  -1.14102
   D86       -0.46475   0.00000  -0.00161  -0.00047  -0.00208  -0.46682
   D87       -2.79252   0.00001  -0.00288  -0.00109  -0.00396  -2.79648
   D88        1.52895   0.00001  -0.00245  -0.00078  -0.00322   1.52573
   D89       -0.97241   0.00001  -0.00192  -0.00093  -0.00285  -0.97527
   D90        0.69062   0.00000  -0.00025  -0.00032  -0.00057   0.69004
   D91       -2.77101   0.00001  -0.00320  -0.00127  -0.00447  -2.77548
   D92        1.98461   0.00000  -0.00279  -0.00110  -0.00390   1.98071
   D93       -1.65167   0.00000   0.00095   0.00033   0.00128  -1.65039
   D94        0.40608   0.00000   0.00110   0.00037   0.00147   0.40755
   D95        0.14498   0.00000  -0.00124  -0.00045  -0.00167   0.14331
   D96        2.51709   0.00001   0.00090   0.00053   0.00143   2.51853
         Item               Value     Threshold  Converged?
 Maximum Force            0.000041     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.011316     0.001800     NO 
 RMS     Displacement     0.001532     0.001200     NO 
 Predicted change in Energy=-2.972164D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397621    1.351144    0.272763
      2          8           0        2.559481   -0.398503    2.582759
      3          8           0        3.983226   -1.546044   -1.188511
      4          8           0       -4.001121   -0.614007    1.379079
      5          7           0        0.020494    1.400894    0.054769
      6          7           0       -1.765978    1.573905    1.507581
      7          7           0       -0.635586   -0.730463   -1.098774
      8          7           0       -2.760545   -1.601846   -0.256188
      9          7           0       -1.610213   -2.656558   -2.091671
     10          6           0        2.818917   -0.014759    0.193871
     11          6           0        1.289648    1.696552   -0.549895
     12          6           0       -0.804035    0.293267   -0.185988
     13          6           0       -1.915837    0.429111    0.719018
     14          6           0        3.496378   -0.325935    1.532402
     15          6           0        3.815716   -0.157308   -0.960975
     16          6           0       -0.608320    2.122408    1.105479
     17          6           0       -2.971309   -0.562131    0.692867
     18          6           0       -1.644897   -1.637274   -1.114768
     19          1           0        1.942990   -0.700644    0.038145
     20          1           0        1.350267    1.178892   -1.548727
     21          1           0        1.383158    2.819012   -0.652673
     22          1           0        4.277362    0.448522    1.755351
     23          1           0        3.961644   -1.346593    1.475749
     24          1           0        4.796510    0.317207   -0.692462
     25          1           0        3.410308    0.339929   -1.882669
     26          1           0       -0.160450    3.037765    1.507847
     27          1           0       -3.482682   -2.283477   -0.346098
     28          1           0        2.111034    0.456072    2.622992
     29          1           0        4.632149   -1.631099   -1.896891
     30          1           0       -0.750087   -2.727055   -2.592450
     31          1           0       -1.993743   -3.532686   -1.814931
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.902334   0.000000
     3  O    3.611531   4.191226   0.000000
     4  O    6.784516   6.673589   8.438662   0.000000
     5  N    2.387620   4.009366   5.092488   4.689031   0.000000
     6  N    4.348558   4.874012   7.075050   3.130390   2.309129
     7  N    3.926136   4.885932   4.691124   4.180926   2.510733
     8  N    5.967129   6.149011   6.808142   2.277927   4.104549
     9  N    6.141250   6.658487   5.773691   4.683434   4.871275
    10  C    1.431574   2.433382   2.368845   6.948146   3.139203
    11  C    1.422560   3.976839   4.263522   6.087024   1.436588
    12  C    3.402963   4.411093   5.225513   3.673410   1.401659
    13  C    4.433419   4.918022   6.506830   2.423260   2.266046
    14  C    2.367816   1.409359   3.021432   7.504598   4.152964
    15  C    2.410089   3.767539   1.417187   8.172354   4.226516
    16  C    3.213090   4.309560   6.308900   4.367371   1.421261
    17  C    5.715113   5.847059   7.271398   1.238584   3.634765
    18  C    5.215155   5.734374   5.629345   3.580243   3.656748
    19  H    2.114608   2.635604   2.526252   6.094101   2.848285
    20  H    2.108185   4.584708   3.806245   6.357979   2.094942
    21  H    2.010026   4.712129   5.108932   6.701052   2.090069
    22  H    2.558558   2.086425   3.568071   8.354868   4.681871
    23  H    3.342324   2.022475   2.671802   7.996978   5.010043
    24  H    2.784843   4.030336   2.092654   9.086075   4.954095
    25  H    2.587273   4.605349   2.089732   8.153422   4.046005
    26  H    3.303612   4.512360   6.741787   5.301206   2.196253
    27  H    6.940564   6.974171   7.549387   2.456043   5.099757
    28  H    2.531178   0.965930   4.694797   6.328573   3.443663
    29  H    4.312109   5.087485   0.964437   9.289769   5.854000
    30  H    5.894847   6.569489   5.076425   5.550427   4.964023
    31  H    6.891614   7.063613   6.329559   4.769692   5.647401
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.658003   0.000000
     8  N    3.766357   2.446367   0.000000
     9  N    5.556590   2.376044   2.409290   0.000000
    10  C    5.027022   3.757227   5.818230   5.640922   0.000000
    11  C    3.685797   3.146140   5.231612   5.453058   2.412558
    12  C    2.330996   1.381875   2.724760   3.603196   3.655811
    13  C    1.398158   2.507592   2.406106   4.185060   4.784422
    14  C    5.594855   4.915268   6.631448   6.681541   1.532139
    15  C    6.343987   4.490165   6.769832   6.079920   1.532187
    16  C    1.342652   3.605322   4.511794   5.836444   4.140587
    17  C    2.584421   2.948545   1.423424   3.740703   5.837408
    18  C    4.147656   1.356934   1.408221   1.412261   4.926533
    19  H    4.592304   2.818249   4.798129   4.581154   1.123360
    20  H    4.382697   2.791363   5.128542   4.875439   2.572622
    21  H    4.016721   4.107689   6.072189   6.404128   3.287598
    22  H    6.152221   5.802852   7.601476   7.687954   2.186300
    23  H    6.429306   5.304933   6.946409   6.744486   2.173205
    24  H    7.034609   5.547104   7.809109   7.200498   2.192410
    25  H    6.309551   4.257874   6.670485   5.850491   2.188051
    26  H    2.172696   4.606492   5.603420   6.890839   4.463302
    27  H    4.611139   3.329314   0.997088   2.586958   6.719286
    28  H    4.186277   4.775283   6.021378   6.764924   2.573598
    29  H    7.924551   5.403440   7.572628   6.329027   3.204942
    30  H    6.028312   2.496109   3.281182   0.997781   5.278061
    31  H    6.096576   3.195298   2.597270   0.995631   6.290692
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546595   0.000000
    13  C    3.673102   1.439996   0.000000
    14  C    3.646378   4.672241   5.524831   0.000000
    15  C    3.160190   4.705924   6.001413   2.519393   0.000000
    16  C    2.554192   2.247654   2.173985   4.798457   5.388824
    17  C    4.980147   2.490214   1.448194   6.526223   6.997341
    18  C    4.477168   2.301450   2.775991   5.929573   5.659703
    19  H    2.553271   2.929888   4.078048   2.187745   2.191017
    20  H    1.126638   2.698594   4.046266   4.045201   2.865191
    21  H    1.131028   3.373574   4.298434   4.373893   3.856276
    22  H    3.974691   5.441828   6.279337   1.122241   2.821094
    23  H    4.528082   5.306808   6.186319   1.123132   2.715385
    24  H    3.771074   5.623451   6.860058   2.655935   1.122150
    25  H    2.848494   4.543303   5.928284   3.480445   1.122996
    26  H    2.852356   3.288700   3.241715   4.968649   5.666875
    27  H    6.217500   3.720268   3.308717   7.487858   7.626616
    28  H    3.504379   4.051481   4.454384   1.928756   4.015842
    29  H    4.905097   6.015187   7.345989   3.841026   1.927320
    30  H    5.282126   3.862165   4.720823   6.388447   5.487428
    31  H    6.302850   4.325134   4.703488   7.185355   6.772904
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600100   0.000000
    18  C    4.487672   2.486533   0.000000
    19  H    3.951962   4.959655   3.883222   0.000000
    20  H    3.430903   5.170293   4.134020   2.530245   0.000000
    21  H    2.746332   5.674856   5.407508   3.630237   1.869221
    22  H    5.205200   7.395507   6.903715   3.117478   4.474176
    23  H    5.749403   7.020977   6.182926   2.561039   4.727031
    24  H    5.975243   7.939231   6.744632   3.116470   3.654077
    25  H    5.315603   6.940615   5.482162   2.631605   2.249255
    26  H    1.095612   4.639437   5.562166   4.534334   3.883339
    27  H    5.457184   2.074604   2.094250   5.664884   6.065617
    28  H    3.531913   5.531034   5.697365   2.836840   4.301682
    29  H    7.110946   8.103216   6.325587   3.441175   4.334515
    30  H    6.100170   4.518189   2.042511   4.275399   4.556015
    31  H    6.513700   4.008602   2.050490   5.191553   5.783792
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.449069   0.000000
    23  H    5.341445   1.843988   0.000000
    24  H    4.232207   2.505703   2.857686   0.000000
    25  H    3.430464   3.741493   3.798329   1.827201   0.000000
    26  H    2.664287   5.143890   6.017914   6.067474   5.614645
    27  H    7.057322   8.491065   7.721067   8.684961   7.533699
    28  H    4.104055   2.333630   2.826751   4.268875   4.690691
    29  H    5.648673   4.217769   3.450395   2.296424   2.319062
    30  H    6.250787   7.366336   6.376232   6.606226   5.217190
    31  H    7.286864   8.241583   7.146623   7.886010   6.648722
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541404   0.000000
    28  H    3.615014   6.900021   0.000000
    29  H    7.507299   8.287402   5.580470   0.000000
    30  H    7.098821   3.565099   6.746788   5.536550   0.000000
    31  H    7.587665   2.436172   7.242552   6.893852   1.673397
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278529   -1.054599   -0.683550
      2          8           0       -2.252924   -1.213025    2.214344
      3          8           0       -3.563982    2.208302    0.179149
      4          8           0        4.291326   -0.767544    0.985063
      5          7           0        0.080297   -1.131414   -1.045170
      6          7           0        1.844390   -2.339430   -0.172961
      7          7           0        0.947349    1.181590   -0.595710
      8          7           0        3.153074    1.134830    0.461318
      9          7           0        2.110785    3.210768   -0.178051
     10          6           0       -2.558047    0.063696    0.165386
     11          6           0       -1.214415   -0.867408   -1.608913
     12          6           0        1.013089   -0.198510   -0.571632
     13          6           0        2.108082   -0.972217   -0.046316
     14          6           0       -3.195739   -0.516363    1.432007
     15          6           0       -3.538769    0.995643   -0.553820
     16          6           0        0.635365   -2.406763   -0.752993
     17          6           0        3.259387   -0.284096    0.499810
     18          6           0        2.044125    1.802643   -0.093071
     19          1           0       -1.617022    0.617969    0.428428
     20          1           0       -1.224974    0.176715   -2.032005
     21          1           0       -1.422667   -1.644426   -2.403959
     22          1           0       -4.051167   -1.188525    1.156569
     23          1           0       -3.554264    0.329199    2.078466
     24          1           0       -4.562105    0.536443   -0.587557
     25          1           0       -3.189390    1.185241   -1.604109
     26          1           0        0.097459   -3.327241   -1.005468
     27          1           0        3.940895    1.654902    0.782329
     28          1           0       -1.894182   -1.920798    1.663542
     29          1           0       -4.203090    2.780994   -0.260967
     30          1           0        1.260769    3.653937   -0.454893
     31          1           0        2.582882    3.666370    0.570836
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6069379      0.2694828      0.2234955
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0243288637 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144064113570     A.U. after   10 cycles
             Convg  =    0.9282D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000021424   -0.000051649   -0.000007039
      2        8           0.000020449    0.000045262    0.000037974
      3        8          -0.000042470   -0.000004322   -0.000023251
      4        8          -0.000011494    0.000002511    0.000006700
      5        7           0.000015094   -0.000000955    0.000006488
      6        7           0.000010878   -0.000016865   -0.000000239
      7        7          -0.000019594   -0.000011441    0.000010808
      8        7          -0.000011335    0.000013062   -0.000030539
      9        7          -0.000030046   -0.000017589   -0.000031118
     10        6          -0.000030601    0.000072207   -0.000006593
     11        6          -0.000027498    0.000005703   -0.000019895
     12        6           0.000027279   -0.000003978   -0.000019372
     13        6          -0.000018453    0.000024889    0.000014522
     14        6          -0.000021514   -0.000036100   -0.000034058
     15        6          -0.000018375    0.000014489    0.000028103
     16        6          -0.000005993    0.000013122   -0.000010047
     17        6           0.000011780   -0.000016092   -0.000008421
     18        6           0.000040861    0.000010062    0.000041087
     19        1          -0.000002409   -0.000005204    0.000000071
     20        1          -0.000002233    0.000002181    0.000010630
     21        1          -0.000001717   -0.000000206   -0.000006235
     22        1          -0.000024225   -0.000015129    0.000028817
     23        1           0.000044963   -0.000013433   -0.000027771
     24        1           0.000048586    0.000010238   -0.000004347
     25        1          -0.000010193   -0.000016417   -0.000007987
     26        1           0.000002691   -0.000003168    0.000000078
     27        1           0.000003922   -0.000004669    0.000004777
     28        1          -0.000007733   -0.000013873    0.000008114
     29        1           0.000026988    0.000002466    0.000027524
     30        1          -0.000003738    0.000013281   -0.000002742
     31        1           0.000014707    0.000001615    0.000013962
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000072207 RMS     0.000021445

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000044671 RMS     0.000010281
 Search for a local minimum.
 Step number  51 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51
 DE= -3.52D-07 DEPred=-2.97D-07 R= 1.18D+00
 Trust test= 1.18D+00 RLast= 2.01D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00019   0.00065   0.00185   0.00334   0.00362
     Eigenvalues ---    0.00396   0.00656   0.00902   0.01056   0.01343
     Eigenvalues ---    0.01628   0.01791   0.01933   0.02019   0.02244
     Eigenvalues ---    0.02342   0.02439   0.02610   0.03230   0.03363
     Eigenvalues ---    0.03471   0.03741   0.03948   0.04319   0.04497
     Eigenvalues ---    0.05063   0.05585   0.06073   0.06486   0.07248
     Eigenvalues ---    0.07800   0.07887   0.08097   0.09227   0.11143
     Eigenvalues ---    0.11848   0.12510   0.14507   0.14581   0.15347
     Eigenvalues ---    0.15986   0.16031   0.16361   0.17136   0.17852
     Eigenvalues ---    0.21040   0.22840   0.24239   0.24493   0.24522
     Eigenvalues ---    0.25021   0.25126   0.25677   0.26062   0.26620
     Eigenvalues ---    0.29053   0.30010   0.31124   0.32187   0.34079
     Eigenvalues ---    0.34303   0.34930   0.34965   0.35854   0.36966
     Eigenvalues ---    0.38530   0.40663   0.42985   0.43724   0.43789
     Eigenvalues ---    0.44947   0.45296   0.45988   0.46458   0.48862
     Eigenvalues ---    0.49151   0.51063   0.52169   0.53083   0.53246
     Eigenvalues ---    0.54076   0.55858   0.57687   0.61441   0.67347
     Eigenvalues ---    0.87173   0.980801000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    51   50   49   48   47
 RFO step:  Lambda=-5.99653550D-08.
 DIIS coeffs:      1.33115      0.03213     -0.45125     -0.01894      0.10691
 Iteration  1 RMS(Cart)=  0.00151753 RMS(Int)=  0.00000707
 Iteration  2 RMS(Cart)=  0.00000169 RMS(Int)=  0.00000690
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000690
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70528  -0.00004   0.00007  -0.00002   0.00006   2.70534
    R2        2.68825   0.00002  -0.00008   0.00003  -0.00004   2.68820
    R3        2.66330   0.00002  -0.00005   0.00008   0.00004   2.66334
    R4        1.82534  -0.00001   0.00001  -0.00001   0.00000   1.82534
    R5        2.67809   0.00000   0.00002  -0.00004  -0.00002   2.67808
    R6        1.82252   0.00000   0.00000  -0.00001  -0.00001   1.82251
    R7        2.34058   0.00001   0.00000   0.00001   0.00001   2.34059
    R8        2.71476  -0.00003  -0.00002  -0.00001  -0.00003   2.71473
    R9        2.64875  -0.00001   0.00002   0.00000   0.00002   2.64877
   R10        2.68579   0.00000   0.00001   0.00002   0.00003   2.68582
   R11        2.64214  -0.00001   0.00002   0.00000   0.00002   2.64215
   R12        2.53724   0.00000   0.00000  -0.00001   0.00000   2.53724
   R13        2.61136  -0.00001   0.00004  -0.00001   0.00002   2.61139
   R14        2.56423  -0.00002  -0.00006  -0.00001  -0.00007   2.56416
   R15        2.68988   0.00000  -0.00002  -0.00001  -0.00003   2.68985
   R16        2.66115  -0.00001   0.00001   0.00000   0.00001   2.66116
   R17        1.88422   0.00000   0.00000   0.00000   0.00000   1.88422
   R18        2.66879   0.00002   0.00012   0.00002   0.00014   2.66893
   R19        1.88553   0.00000   0.00003   0.00001   0.00003   1.88557
   R20        1.88147   0.00000   0.00004   0.00000   0.00004   1.88151
   R21        2.89532   0.00003  -0.00010   0.00005  -0.00005   2.89527
   R22        2.89541  -0.00002   0.00005  -0.00005  -0.00001   2.89541
   R23        2.12284   0.00001  -0.00003   0.00001  -0.00003   2.12281
   R24        2.12904  -0.00001   0.00004  -0.00002   0.00003   2.12906
   R25        2.13733   0.00000   0.00002   0.00002   0.00004   2.13737
   R26        2.72120   0.00001  -0.00005   0.00002  -0.00003   2.72117
   R27        2.73669   0.00001   0.00003   0.00000   0.00004   2.73673
   R28        2.12073  -0.00002   0.00003  -0.00006  -0.00003   2.12069
   R29        2.12241   0.00003  -0.00002   0.00005   0.00003   2.12244
   R30        5.01899   0.00000   0.00076  -0.00010   0.00067   5.01966
   R31        5.33110   0.00001   0.00086   0.00027   0.00114   5.33224
   R32        2.12056   0.00002   0.00006  -0.00009  -0.00005   2.12050
   R33        2.12216   0.00000  -0.00001   0.00002   0.00001   2.12216
   R34        2.07041   0.00000   0.00001   0.00000   0.00001   2.07041
    A1        2.01419  -0.00001  -0.00006   0.00001  -0.00005   2.01414
    A2        1.86933   0.00003   0.00000   0.00014   0.00015   1.86947
    A3        1.85863  -0.00001   0.00005  -0.00006  -0.00001   1.85862
    A4        2.22689  -0.00001  -0.00001  -0.00001  -0.00002   2.22687
    A5        2.21124   0.00001  -0.00005  -0.00001  -0.00006   2.21118
    A6        1.84199   0.00001  -0.00003   0.00000  -0.00003   1.84196
    A7        1.83175   0.00000  -0.00001   0.00000  -0.00001   1.83174
    A8        1.99566   0.00000   0.00001   0.00001   0.00002   1.99567
    A9        2.14383   0.00000  -0.00004   0.00000  -0.00004   2.14380
   A10        2.04005   0.00000   0.00004   0.00000   0.00005   2.04010
   A11        2.09624   0.00000  -0.00006   0.00001  -0.00006   2.09619
   A12        2.00351  -0.00001  -0.00016  -0.00003  -0.00020   2.00332
   A13        2.01904  -0.00001  -0.00022  -0.00004  -0.00027   2.01877
   A14        1.99259   0.00001  -0.00017   0.00000  -0.00017   1.99242
   A15        1.85018   0.00002  -0.00006   0.00015   0.00009   1.85027
   A16        1.89838  -0.00001  -0.00012  -0.00008  -0.00019   1.89819
   A17        1.93984   0.00000  -0.00006   0.00004  -0.00002   1.93982
   A18        1.93042  -0.00001   0.00010  -0.00004   0.00006   1.93049
   A19        1.91971   0.00000   0.00008   0.00003   0.00011   1.91982
   A20        1.92409   0.00000   0.00005  -0.00009  -0.00005   1.92404
   A21        1.97655  -0.00002   0.00010  -0.00002   0.00007   1.97662
   A22        1.93823   0.00001   0.00005  -0.00006  -0.00001   1.93822
   A23        1.80197   0.00001  -0.00001   0.00005   0.00005   1.80202
   A24        1.90300   0.00000  -0.00002  -0.00001  -0.00003   1.90297
   A25        1.89182   0.00001  -0.00010   0.00004  -0.00006   1.89176
   A26        1.95086   0.00000  -0.00002   0.00001  -0.00001   1.95085
   A27        2.24871   0.00001   0.00002   0.00000   0.00002   2.24873
   A28        1.84594   0.00000   0.00002   0.00000   0.00002   1.84596
   A29        2.18847   0.00000  -0.00004   0.00000  -0.00004   2.18843
   A30        1.92725   0.00000   0.00000   0.00000   0.00000   1.92724
   A31        2.27672   0.00001  -0.00002   0.00001  -0.00001   2.27670
   A32        2.07921  -0.00001   0.00002  -0.00001   0.00001   2.07923
   A33        1.94724   0.00001   0.00007  -0.00006  -0.00003   1.94721
   A34        1.92847  -0.00001  -0.00006   0.00009   0.00006   1.92853
   A35        1.84023   0.00001  -0.00012   0.00004  -0.00008   1.84015
   A36        2.86575   0.00001   0.00007   0.00027   0.00034   2.86610
   A37        1.91890   0.00001  -0.00011   0.00004  -0.00006   1.91883
   A38        1.90040  -0.00001   0.00017  -0.00001   0.00016   1.90057
   A39        0.97088   0.00001  -0.00025   0.00005  -0.00020   0.97068
   A40        1.92716  -0.00001   0.00006  -0.00010  -0.00004   1.92712
   A41        1.22244   0.00001   0.00043   0.00027   0.00070   1.22314
   A42        1.54581  -0.00002  -0.00013  -0.00045  -0.00058   1.54523
   A43        1.86406  -0.00001   0.00006  -0.00005   0.00001   1.86407
   A44        1.92377  -0.00001  -0.00048   0.00036  -0.00012   1.92365
   A45        1.92781   0.00000   0.00005   0.00011   0.00015   1.92797
   A46        1.92280   0.00000  -0.00006  -0.00012  -0.00018   1.92263
   A47        0.87727   0.00001  -0.00033  -0.00006  -0.00039   0.87688
   A48        1.92722   0.00001  -0.00013   0.00013   0.00001   1.92723
   A49        1.92044   0.00000  -0.00002  -0.00007  -0.00009   1.92035
   A50        1.08803   0.00001   0.00039   0.00010   0.00048   1.08851
   A51        2.42531   0.00001   0.00046  -0.00028   0.00018   2.42550
   A52        1.90148   0.00000   0.00010   0.00000   0.00010   1.90157
   A53        1.97739   0.00000   0.00001   0.00001   0.00001   1.97741
   A54        2.11155   0.00000  -0.00001  -0.00002  -0.00002   2.11152
   A55        2.19418   0.00000   0.00000   0.00001   0.00001   2.19419
   A56        2.05095   0.00000   0.00004   0.00000   0.00005   2.05099
   A57        2.24546   0.00000  -0.00004  -0.00001  -0.00005   2.24541
   A58        1.98677   0.00000   0.00000   0.00000   0.00001   1.98678
   A59        2.17157   0.00001   0.00003   0.00000   0.00004   2.17161
   A60        2.06259   0.00001   0.00007   0.00001   0.00007   2.06266
   A61        2.04807  -0.00001  -0.00009  -0.00002  -0.00011   2.04796
   A62        1.10026  -0.00001  -0.00032  -0.00015  -0.00047   1.09979
   A63        1.23470  -0.00001  -0.00027   0.00002  -0.00026   1.23444
    D1       -2.68837  -0.00001   0.00045   0.00042   0.00088  -2.68749
    D2        1.51860   0.00000   0.00043   0.00043   0.00085   1.51945
    D3       -0.60284   0.00001   0.00048   0.00057   0.00105  -0.60178
    D4        1.47121   0.00000   0.00015   0.00001   0.00016   1.47138
    D5       -0.67679   0.00001   0.00007   0.00009   0.00016  -0.67663
    D6       -2.77001   0.00000   0.00007   0.00008   0.00015  -2.76986
    D7       -1.03117  -0.00001  -0.00002   0.00004   0.00001  -1.03116
    D8        1.10925   0.00000  -0.00016   0.00011  -0.00005   1.10920
    D9       -3.09152   0.00000  -0.00019   0.00006  -0.00012  -3.09164
   D10       -0.44394   0.00002  -0.00170  -0.00126  -0.00293  -0.44687
   D11       -3.11099   0.00001   0.00084   0.00285   0.00368  -3.10730
   D12       -2.18418   0.00001   0.00044   0.00281   0.00325  -2.18092
   D13       -1.01468   0.00002   0.00074   0.00304   0.00378  -1.01090
   D14        1.08687   0.00002   0.00086   0.00303   0.00389   1.09075
   D15       -1.74312   0.00000   0.00070   0.00030   0.00100  -1.74212
   D16        0.42421   0.00000   0.00082   0.00020   0.00101   0.42522
   D17        2.55158   0.00000   0.00072   0.00022   0.00094   2.55252
   D18        1.30218   0.00000  -0.00073  -0.00015  -0.00088   1.30130
   D19       -2.81367   0.00000  -0.00061  -0.00026  -0.00087  -2.81454
   D20       -0.68630   0.00000  -0.00071  -0.00023  -0.00094  -0.68724
   D21       -0.06563   0.00000  -0.00119  -0.00043  -0.00162  -0.06725
   D22        3.08793   0.00000  -0.00099  -0.00044  -0.00143   3.08650
   D23       -3.12712   0.00000   0.00000  -0.00005  -0.00005  -3.12718
   D24        0.02644   0.00000   0.00020  -0.00006   0.00014   0.02657
   D25       -3.09146   0.00001   0.00100   0.00046   0.00146  -3.09000
   D26        0.06170   0.00000   0.00118   0.00035   0.00153   0.06322
   D27       -0.02902   0.00000  -0.00017   0.00009  -0.00008  -0.02910
   D28        3.12414   0.00000   0.00000  -0.00002  -0.00002   3.12412
   D29       -0.00005   0.00000   0.00007   0.00003   0.00010   0.00005
   D30       -3.13646   0.00000   0.00026   0.00001   0.00027  -3.13618
   D31        0.01797  -0.00001   0.00007  -0.00008  -0.00001   0.01796
   D32       -3.13584   0.00000  -0.00012   0.00004  -0.00008  -3.13592
   D33       -3.10464   0.00000   0.00043  -0.00004   0.00039  -3.10426
   D34        0.02282   0.00000   0.00019  -0.00003   0.00016   0.02299
   D35       -0.04051   0.00000  -0.00017   0.00003  -0.00014  -0.04065
   D36        3.05276  -0.00001  -0.00006  -0.00015  -0.00021   3.05255
   D37        3.11550   0.00000  -0.00012   0.00007  -0.00005   3.11545
   D38       -0.02989   0.00000  -0.00006   0.00003  -0.00003  -0.02992
   D39        0.05786   0.00000   0.00067  -0.00008   0.00059   0.05845
   D40       -3.08753   0.00000   0.00073  -0.00011   0.00061  -3.08692
   D41        0.04746   0.00000   0.00012  -0.00003   0.00008   0.04754
   D42       -3.04618   0.00001   0.00000   0.00014   0.00014  -3.04603
   D43        3.10249   0.00000  -0.00069   0.00012  -0.00057   3.10192
   D44        0.00885   0.00001  -0.00080   0.00029  -0.00051   0.00834
   D45        0.18838   0.00000  -0.00097  -0.00020  -0.00117   0.18721
   D46       -2.99809  -0.00001  -0.00087  -0.00036  -0.00123  -2.99932
   D47        2.56663  -0.00001  -0.00171  -0.00029  -0.00200   2.56463
   D48       -0.61984  -0.00002  -0.00160  -0.00045  -0.00205  -0.62190
   D49        1.24164   0.00001   0.00096   0.00045   0.00143   1.24307
   D50       -0.90425   0.00001   0.00107   0.00035   0.00142  -0.90283
   D51       -3.01766   0.00002   0.00096   0.00046   0.00141  -3.01625
   D52       -1.71609   0.00000   0.00052  -0.00011   0.00041  -1.71568
   D53       -2.98657   0.00000   0.00084   0.00041   0.00128  -2.98528
   D54        1.15072   0.00001   0.00096   0.00032   0.00128   1.15200
   D55       -0.96269   0.00002   0.00084   0.00042   0.00127  -0.96142
   D56        0.33888   0.00000   0.00040  -0.00014   0.00026   0.33915
   D57       -0.85704   0.00000   0.00102   0.00029   0.00134  -0.85570
   D58       -3.00294   0.00000   0.00114   0.00020   0.00133  -3.00160
   D59        1.16684   0.00001   0.00102   0.00030   0.00133   1.16816
   D60        2.46841  -0.00001   0.00059  -0.00026   0.00032   2.46873
   D61       -2.92691   0.00001  -0.00109   0.00057  -0.00052  -2.92743
   D62        1.56514   0.00002  -0.00037   0.00006  -0.00031   1.56483
   D63        1.25959   0.00001  -0.00110   0.00039  -0.00071   1.25888
   D64       -0.84005   0.00000  -0.00113   0.00035  -0.00078  -0.84083
   D65        1.33108   0.00000  -0.00100   0.00046  -0.00055   1.33053
   D66       -0.46005   0.00001  -0.00029  -0.00005  -0.00034  -0.46039
   D67       -0.76561   0.00000  -0.00102   0.00028  -0.00074  -0.76635
   D68       -2.86525  -0.00001  -0.00105   0.00024  -0.00081  -2.86606
   D69       -0.79588   0.00000  -0.00120   0.00050  -0.00070  -0.79658
   D70       -2.58701   0.00001  -0.00049   0.00000  -0.00049  -2.58750
   D71       -2.89257   0.00000  -0.00122   0.00033  -0.00089  -2.89346
   D72        1.29098  -0.00001  -0.00125   0.00029  -0.00096   1.29002
   D73       -0.01731   0.00000  -0.00017   0.00002  -0.00015  -0.01746
   D74        3.11977   0.00000  -0.00034   0.00004  -0.00030   3.11946
   D75        3.13572   0.00000   0.00002   0.00001   0.00003   3.13575
   D76       -0.01039   0.00000  -0.00015   0.00003  -0.00012  -0.01052
   D77        0.00264   0.00000  -0.00006  -0.00005  -0.00011   0.00253
   D78       -3.13464   0.00000  -0.00013  -0.00001  -0.00014  -3.13477
   D79       -3.13338   0.00000   0.00014  -0.00007   0.00007  -3.13331
   D80        0.01252   0.00000   0.00007  -0.00003   0.00005   0.01257
   D81       -2.70465  -0.00001  -0.00021  -0.00011  -0.00030  -2.70495
   D82       -0.54775   0.00000  -0.00024  -0.00010  -0.00035  -0.54810
   D83        1.54952  -0.00001  -0.00007  -0.00015  -0.00021   1.54931
   D84        0.14301   0.00000  -0.00008   0.00021   0.00013   0.14314
   D85       -1.14102  -0.00002   0.00125   0.00176   0.00299  -1.13803
   D86       -0.46682   0.00000  -0.00060   0.00018  -0.00042  -0.46724
   D87       -2.79648   0.00000  -0.00018   0.00052   0.00035  -2.79613
   D88        1.52573   0.00000  -0.00022   0.00050   0.00029   1.52602
   D89       -0.97527   0.00001   0.00019   0.00057   0.00075  -0.97451
   D90        0.69004   0.00001   0.00055   0.00019   0.00074   0.69078
   D91       -2.77548   0.00001  -0.00017   0.00058   0.00040  -2.77508
   D92        1.98071   0.00000  -0.00052   0.00030  -0.00021   1.98049
   D93       -1.65039   0.00001   0.00038  -0.00019   0.00019  -1.65020
   D94        0.40755   0.00001   0.00040  -0.00010   0.00030   0.40785
   D95        0.14331   0.00000  -0.00010   0.00020   0.00011   0.14341
   D96        2.51853   0.00001   0.00036  -0.00011   0.00025   2.51878
         Item               Value     Threshold  Converged?
 Maximum Force            0.000045     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.008019     0.001800     NO 
 RMS     Displacement     0.001518     0.001200     NO 
 Predicted change in Energy=-2.039666D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397521    1.351255    0.271954
      2          8           0        2.556651   -0.401104    2.581221
      3          8           0        3.984386   -1.545603   -1.188523
      4          8           0       -3.999599   -0.614421    1.381301
      5          7           0        0.020395    1.401606    0.053778
      6          7           0       -1.764912    1.574001    1.508129
      7          7           0       -0.635878   -0.730128   -1.099020
      8          7           0       -2.760028   -1.601995   -0.254920
      9          7           0       -1.611008   -2.656325   -2.091424
     10          6           0        2.818566   -0.014757    0.193059
     11          6           0        1.289686    1.696822   -0.550783
     12          6           0       -0.803886    0.293600   -0.186130
     13          6           0       -1.915016    0.429118    0.719724
     14          6           0        3.494752   -0.326594    1.532049
     15          6           0        3.816318   -0.156943   -0.961003
     16          6           0       -0.607808    2.122923    1.105010
     17          6           0       -2.970306   -0.562365    0.694316
     18          6           0       -1.645006   -1.637096   -1.114332
     19          1           0        1.942629   -0.700341    0.036169
     20          1           0        1.350229    1.179001   -1.549551
     21          1           0        1.383434    2.819265   -0.653735
     22          1           0        4.274698    0.448416    1.756609
     23          1           0        3.961126   -1.346746    1.475107
     24          1           0        4.796686    0.317977   -0.691768
     25          1           0        3.411302    0.340051   -1.883007
     26          1           0       -0.159960    3.038500    1.506909
     27          1           0       -3.482300   -2.283494   -0.344732
     28          1           0        2.107247    0.452948    2.621860
     29          1           0        4.636392   -1.630486   -1.894083
     30          1           0       -0.751577   -2.725819   -2.593571
     31          1           0       -1.992636   -3.532967   -1.813613
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.903240   0.000000
     3  O    3.611499   4.190379   0.000000
     4  O    6.783633   6.668562   8.438905   0.000000
     5  N    2.387648   4.008781   5.093386   4.689034   0.000000
     6  N    4.347826   4.871188   7.075189   3.130352   2.309152
     7  N    3.925969   4.883100   4.692531   4.180909   2.510762
     8  N    5.966539   6.144339   6.808959   2.277950   4.104591
     9  N    6.141218   6.654999   5.775584   4.683435   4.871363
    10  C    1.431605   2.433348   2.368839   6.946861   3.139305
    11  C    1.422536   3.976926   4.263971   6.086980   1.436574
    12  C    3.402569   4.408407   5.226376   3.673408   1.401667
    13  C    4.432698   4.914290   6.507218   2.423251   2.266061
    14  C    2.367896   1.409379   3.021132   7.501391   4.152483
    15  C    2.409944   3.767457   1.417177   8.172162   4.227041
    16  C    3.212702   4.308563   6.309250   4.367337   1.421277
    17  C    5.714359   5.842403   7.271835   1.238589   3.634799
    18  C    5.214792   5.730508   5.630625   3.580245   3.656741
    19  H    2.114608   2.635120   2.526482   6.093180   2.848416
    20  H    2.108169   4.584263   3.806914   6.358216   2.094916
    21  H    2.010056   4.712978   5.109112   6.701389   2.090025
    22  H    2.557951   2.086470   3.568501   8.350717   4.680523
    23  H    3.342402   2.022444   2.671143   7.994889   5.010287
    24  H    2.784316   4.030793   2.092732   9.085241   4.954093
    25  H    2.587304   4.605331   2.089600   8.154028   4.046761
    26  H    3.303425   4.512759   6.742030   5.301174   2.196256
    27  H    6.940028   6.969471   7.550355   2.456134   5.099769
    28  H    2.532444   0.965930   4.694345   6.322328   3.442375
    29  H    4.312197   5.085769   0.964433   9.291979   5.856207
    30  H    5.894963   6.567126   5.079017   5.550429   4.963873
    31  H    6.890479   7.058268   6.329704   4.770041   5.647075
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657999   0.000000
     8  N    3.766370   2.446359   0.000000
     9  N    5.556630   2.376127   2.409276   0.000000
    10  C    5.026115   3.756914   5.817277   5.640733   0.000000
    11  C    3.685753   3.146180   5.231626   5.453210   2.412525
    12  C    2.330990   1.381888   2.724794   3.603284   3.655273
    13  C    1.398167   2.507564   2.406116   4.185085   4.783430
    14  C    5.592576   4.914007   6.628890   6.680269   1.532111
    15  C    6.343730   4.491061   6.770159   6.081170   1.532183
    16  C    1.342650   3.605335   4.511815   5.836507   4.140214
    17  C    2.584440   2.948517   1.423409   3.740683   5.836280
    18  C    4.147629   1.356896   1.408224   1.412336   4.925925
    19  H    4.591858   2.817488   4.797155   4.580488   1.123345
    20  H    4.382869   2.791482   5.128764   4.875682   2.572501
    21  H    4.017016   4.107809   6.072468   6.404352   3.287604
    22  H    6.148624   5.801495   7.598540   7.686893   2.186216
    23  H    6.428015   5.304601   6.944930   6.744169   2.173313
    24  H    7.033613   5.547714   7.809036   7.201670   2.192393
    25  H    6.309962   4.259058   6.671395   5.851948   2.187984
    26  H    2.172701   4.606509   5.603444   6.890906   4.463204
    27  H    4.611159   3.329266   0.997088   2.586826   6.718429
    28  H    4.182197   4.771724   6.015731   6.760773   2.573674
    29  H    7.925937   5.407365   7.575929   6.334137   3.204877
    30  H    6.028205   2.495967   3.281181   0.997799   5.278360
    31  H    6.096471   3.194893   2.597513   0.995651   6.289054
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546575   0.000000
    13  C    3.673061   1.439982   0.000000
    14  C    3.646192   4.670660   5.522370   0.000000
    15  C    3.160474   4.706346   6.001375   2.519423   0.000000
    16  C    2.554153   2.247646   2.173986   4.797239   5.388793
    17  C    4.980133   2.490229   1.448213   6.523371   6.997336
    18  C    4.477167   2.301441   2.775952   5.927720   5.660426
    19  H    2.552888   2.929280   4.077297   2.187791   2.190968
    20  H    1.126652   2.698714   4.046450   4.045004   2.865786
    21  H    1.131046   3.373723   4.298716   4.373985   3.856313
    22  H    3.974025   5.439689   6.275992   1.122223   2.821700
    23  H    4.528149   5.306202   6.184929   1.123147   2.715001
    24  H    3.770960   5.623403   6.859417   2.656287   1.122122
    25  H    2.849018   4.544156   5.928895   3.480515   1.123001
    26  H    2.852309   3.288693   3.241722   4.968039   5.666765
    27  H    6.217493   3.720279   3.308732   7.485387   7.627046
    28  H    3.504467   4.047826   4.449415   1.928871   4.016192
    29  H    4.906717   6.017959   7.348123   3.839512   1.927301
    30  H    5.281998   3.862047   4.720715   6.388140   5.489086
    31  H    6.302307   4.324864   4.703397   7.182319   6.772623
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600116   0.000000
    18  C    4.487650   2.486498   0.000000
    19  H    3.951958   4.958743   3.882305   0.000000
    20  H    3.430976   5.170523   4.134157   2.529303   0.000000
    21  H    2.746474   5.675184   5.407657   3.629916   1.869240
    22  H    5.202637   7.391903   6.901780   3.117387   4.474033
    23  H    5.748978   7.019234   6.182089   2.561779   4.727022
    24  H    5.974512   7.938664   6.745092   3.116489   3.654480
    25  H    5.316025   6.941315   5.483267   2.631093   2.250122
    26  H    1.095615   4.639460   5.562146   4.534632   3.883344
    27  H    5.457194   2.074619   2.094221   5.664037   6.065788
    28  H    3.530039   5.525200   5.692699   2.836013   4.301268
    29  H    7.112262   8.105711   6.329615   3.442005   4.337141
    30  H    6.100039   4.518130   2.042470   4.275143   4.555786
    31  H    6.513463   4.008743   2.050407   5.189584   5.783348
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.448606   0.000000
    23  H    5.341546   1.843958   0.000000
    24  H    4.231806   2.506798   2.857413   0.000000
    25  H    3.430723   3.742192   3.797962   1.827246   0.000000
    26  H    2.664303   5.141700   6.017869   6.066610   5.614897
    27  H    7.057549   8.488226   7.719709   8.685027   7.534654
    28  H    4.105226   2.333779   2.826802   4.269828   4.691176
    29  H    5.649822   4.216658   3.447888   2.295161   2.320342
    30  H    6.250536   7.366361   6.376955   6.607932   5.218622
    31  H    7.286565   8.238773   7.144405   7.885632   6.648882
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541418   0.000000
    28  H    3.615027   6.894332   0.000000
    29  H    7.508073   8.290963   5.579517   0.000000
    30  H    7.098685   3.565077   6.743750   5.542495   0.000000
    31  H    7.587408   2.436779   7.236711   6.897095   1.673335
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278272   -1.055087   -0.683348
      2          8           0       -2.248747   -1.210478    2.215580
      3          8           0       -3.565799    2.206940    0.179430
      4          8           0        4.290446   -0.766954    0.985960
      5          7           0        0.080404   -1.131568   -1.046192
      6          7           0        1.844061   -2.339246   -0.172574
      7          7           0        0.947082    1.181613   -0.596759
      8          7           0        3.152392    1.135266    0.461131
      9          7           0        2.110503    3.210987   -0.179540
     10          6           0       -2.557632    0.063391    0.165450
     11          6           0       -1.214654   -0.867837   -1.609233
     12          6           0        1.012834   -0.198492   -0.572256
     13          6           0        2.107605   -0.971971   -0.046182
     14          6           0       -3.193416   -0.516458    1.433094
     15          6           0       -3.539854    0.994137   -0.553254
     16          6           0        0.635386   -2.406810   -0.753306
     17          6           0        3.258699   -0.283631    0.500161
     18          6           0        2.043648    1.802832   -0.093971
     19          1           0       -1.616732    0.618555    0.426991
     20          1           0       -1.225585    0.176256   -2.032429
     21          1           0       -1.423132   -1.644972   -2.404132
     22          1           0       -4.047730   -1.190504    1.158878
     23          1           0       -3.553172    0.329033    2.078987
     24          1           0       -4.562668    0.533792   -0.586309
     25          1           0       -3.191221    1.184005   -1.603748
     26          1           0        0.097697   -3.327387   -1.005895
     27          1           0        3.940264    1.655497    0.781757
     28          1           0       -1.888937   -1.918209    1.665420
     29          1           0       -4.208298    2.777594   -0.258381
     30          1           0        1.260844    3.653888   -0.457968
     31          1           0        2.580845    3.666762    0.570372
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6069177      0.2695279      0.2235712
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0505315711 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144064424726     A.U. after   10 cycles
             Convg  =    0.4500D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000024419   -0.000068067    0.000019515
      2        8           0.000028504    0.000037391    0.000039697
      3        8          -0.000032799   -0.000016036   -0.000019732
      4        8          -0.000004502    0.000000766    0.000000081
      5        7           0.000011244   -0.000008415    0.000036652
      6        7           0.000001679   -0.000012576   -0.000017954
      7        7          -0.000009164    0.000005966    0.000016174
      8        7          -0.000004281    0.000021373   -0.000040386
      9        7          -0.000020588   -0.000006524   -0.000020969
     10        6          -0.000029849    0.000092180   -0.000024006
     11        6          -0.000031810    0.000032056   -0.000064329
     12        6           0.000022893   -0.000013031   -0.000032119
     13        6          -0.000024570    0.000027479    0.000023550
     14        6          -0.000042007   -0.000034112   -0.000015417
     15        6          -0.000028125    0.000005553    0.000025055
     16        6           0.000005351    0.000002998   -0.000002043
     17        6           0.000008059   -0.000008841    0.000004904
     18        6           0.000016754   -0.000009284    0.000026101
     19        1          -0.000003099   -0.000019413    0.000009902
     20        1          -0.000002058    0.000006487    0.000013375
     21        1           0.000000694   -0.000010892   -0.000004074
     22        1          -0.000017816   -0.000006794    0.000038172
     23        1           0.000034043   -0.000007218   -0.000037652
     24        1           0.000054422    0.000018708   -0.000000349
     25        1          -0.000002004   -0.000009688   -0.000012452
     26        1           0.000001411   -0.000004094    0.000000670
     27        1           0.000004943   -0.000010953    0.000014189
     28        1           0.000007260   -0.000011468   -0.000004419
     29        1           0.000022882   -0.000001020    0.000019227
     30        1          -0.000002723    0.000006829   -0.000000079
     31        1           0.000010838    0.000000638    0.000008714
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000092180 RMS     0.000023823

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000049401 RMS     0.000009988
 Search for a local minimum.
 Step number  52 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
 DE= -3.11D-07 DEPred=-2.04D-07 R= 1.53D+00
 Trust test= 1.53D+00 RLast= 1.14D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00018   0.00066   0.00140   0.00329   0.00351
     Eigenvalues ---    0.00407   0.00645   0.00903   0.01063   0.01289
     Eigenvalues ---    0.01630   0.01795   0.01940   0.02031   0.02244
     Eigenvalues ---    0.02340   0.02442   0.02594   0.03231   0.03334
     Eigenvalues ---    0.03578   0.03731   0.03954   0.04267   0.04482
     Eigenvalues ---    0.04942   0.05546   0.06051   0.06473   0.07184
     Eigenvalues ---    0.07751   0.07856   0.08271   0.09334   0.11158
     Eigenvalues ---    0.11820   0.12527   0.14540   0.14685   0.15531
     Eigenvalues ---    0.15983   0.16036   0.16281   0.17221   0.18006
     Eigenvalues ---    0.21087   0.23057   0.24237   0.24505   0.24555
     Eigenvalues ---    0.25020   0.25129   0.25635   0.26244   0.26687
     Eigenvalues ---    0.29061   0.30077   0.31109   0.32131   0.34156
     Eigenvalues ---    0.34380   0.34943   0.35014   0.35858   0.36821
     Eigenvalues ---    0.38742   0.40552   0.42883   0.43674   0.44370
     Eigenvalues ---    0.45028   0.45297   0.45992   0.46411   0.48769
     Eigenvalues ---    0.49627   0.51123   0.52167   0.53155   0.53291
     Eigenvalues ---    0.54068   0.56066   0.57878   0.61373   0.67641
     Eigenvalues ---    0.87104   0.980871000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51   50   49   48
 RFO step:  Lambda=-6.15665780D-08.
 DIIS coeffs:      1.79956     -0.31826     -0.88690      0.31179      0.09381
 Iteration  1 RMS(Cart)=  0.00132359 RMS(Int)=  0.00000573
 Iteration  2 RMS(Cart)=  0.00000251 RMS(Int)=  0.00000513
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000513
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70534  -0.00005   0.00006  -0.00010  -0.00004   2.70530
    R2        2.68820   0.00004  -0.00006   0.00004  -0.00001   2.68819
    R3        2.66334   0.00000   0.00002  -0.00011  -0.00009   2.66325
    R4        1.82534  -0.00001   0.00001  -0.00003  -0.00002   1.82532
    R5        2.67808   0.00002   0.00002   0.00004   0.00006   2.67814
    R6        1.82251   0.00000  -0.00002   0.00001   0.00000   1.82251
    R7        2.34059   0.00000   0.00002   0.00000   0.00001   2.34061
    R8        2.71473  -0.00001   0.00000  -0.00004  -0.00004   2.71469
    R9        2.64877   0.00000   0.00003  -0.00003   0.00000   2.64877
   R10        2.68582  -0.00001   0.00004  -0.00003   0.00001   2.68583
   R11        2.64215  -0.00002   0.00002  -0.00003   0.00000   2.64215
   R12        2.53724   0.00000   0.00001   0.00000   0.00000   2.53724
   R13        2.61139  -0.00001   0.00005  -0.00002   0.00003   2.61142
   R14        2.56416   0.00000  -0.00012   0.00004  -0.00008   2.56408
   R15        2.68985   0.00000  -0.00008   0.00004  -0.00004   2.68982
   R16        2.66116  -0.00001  -0.00001   0.00001   0.00000   2.66116
   R17        1.88422   0.00000  -0.00002   0.00001   0.00000   1.88422
   R18        2.66893   0.00001   0.00014   0.00002   0.00017   2.66909
   R19        1.88557   0.00000   0.00003   0.00000   0.00003   1.88560
   R20        1.88151   0.00000   0.00003   0.00000   0.00003   1.88154
   R21        2.89527   0.00003  -0.00009  -0.00002  -0.00012   2.89515
   R22        2.89541  -0.00001   0.00005   0.00004   0.00008   2.89549
   R23        2.12281   0.00001  -0.00002   0.00001  -0.00001   2.12281
   R24        2.12906  -0.00001   0.00005  -0.00002   0.00003   2.12909
   R25        2.13737  -0.00001   0.00007  -0.00006   0.00001   2.13738
   R26        2.72117   0.00002  -0.00005   0.00004  -0.00001   2.72116
   R27        2.73673   0.00000   0.00006  -0.00002   0.00004   2.73677
   R28        2.12069  -0.00001   0.00003   0.00004   0.00006   2.12075
   R29        2.12244   0.00002   0.00002   0.00001   0.00002   2.12246
   R30        5.01966   0.00000  -0.00054   0.00070   0.00016   5.01982
   R31        5.33224   0.00001   0.00076   0.00010   0.00087   5.33311
   R32        2.12050   0.00003   0.00003   0.00013   0.00014   2.12064
   R33        2.12216   0.00001   0.00000   0.00003   0.00003   2.12219
   R34        2.07041   0.00000   0.00001  -0.00001   0.00001   2.07042
    A1        2.01414   0.00001  -0.00007  -0.00001  -0.00008   2.01406
    A2        1.86947  -0.00001   0.00009  -0.00019  -0.00010   1.86938
    A3        1.85862   0.00000   0.00001   0.00007   0.00007   1.85870
    A4        2.22687  -0.00001  -0.00002  -0.00001  -0.00002   2.22685
    A5        2.21118   0.00000  -0.00004   0.00002  -0.00003   2.21115
    A6        1.84196   0.00000  -0.00005   0.00003  -0.00002   1.84194
    A7        1.83174   0.00001  -0.00001   0.00001   0.00000   1.83174
    A8        1.99567   0.00001   0.00002   0.00002   0.00003   1.99571
    A9        2.14380   0.00000  -0.00006   0.00003  -0.00003   2.14377
   A10        2.04010   0.00000   0.00010  -0.00004   0.00005   2.04015
   A11        2.09619   0.00000  -0.00007   0.00003  -0.00004   2.09615
   A12        2.00332   0.00000  -0.00027   0.00003  -0.00024   2.00308
   A13        2.01877  -0.00001  -0.00034   0.00003  -0.00031   2.01846
   A14        1.99242   0.00000  -0.00020   0.00000  -0.00019   1.99222
   A15        1.85027   0.00001   0.00006   0.00010   0.00016   1.85043
   A16        1.89819   0.00000  -0.00012  -0.00003  -0.00014   1.89805
   A17        1.93982   0.00000  -0.00004   0.00009   0.00005   1.93988
   A18        1.93049  -0.00002  -0.00010  -0.00007  -0.00016   1.93032
   A19        1.91982   0.00000   0.00019  -0.00012   0.00007   1.91989
   A20        1.92404   0.00000   0.00000   0.00003   0.00002   1.92406
   A21        1.97662  -0.00003   0.00008  -0.00007   0.00001   1.97663
   A22        1.93822   0.00001  -0.00004   0.00006   0.00002   1.93824
   A23        1.80202   0.00001   0.00003  -0.00004  -0.00001   1.80201
   A24        1.90297   0.00001   0.00000   0.00002   0.00003   1.90300
   A25        1.89176   0.00001  -0.00005   0.00001  -0.00004   1.89172
   A26        1.95085   0.00000  -0.00003   0.00002  -0.00001   1.95083
   A27        2.24873   0.00001   0.00003   0.00000   0.00003   2.24876
   A28        1.84596  -0.00001   0.00004  -0.00002   0.00001   1.84598
   A29        2.18843   0.00000  -0.00007   0.00002  -0.00005   2.18838
   A30        1.92724   0.00000   0.00000  -0.00001  -0.00001   1.92724
   A31        2.27670   0.00001  -0.00001   0.00002   0.00001   2.27671
   A32        2.07923  -0.00001   0.00002  -0.00002   0.00000   2.07922
   A33        1.94721   0.00001   0.00032   0.00008   0.00038   1.94758
   A34        1.92853  -0.00002  -0.00012  -0.00024  -0.00034   1.92819
   A35        1.84015   0.00001  -0.00010   0.00017   0.00007   1.84022
   A36        2.86610   0.00002   0.00120  -0.00035   0.00085   2.86695
   A37        1.91883   0.00001  -0.00010  -0.00002  -0.00012   1.91872
   A38        1.90057  -0.00002   0.00015  -0.00008   0.00007   1.90063
   A39        0.97068   0.00001   0.00022  -0.00020   0.00002   0.97070
   A40        1.92712   0.00000  -0.00015   0.00011  -0.00004   1.92707
   A41        1.22314   0.00001   0.00069  -0.00002   0.00067   1.22381
   A42        1.54523  -0.00002  -0.00126   0.00026  -0.00100   1.54423
   A43        1.86407  -0.00001  -0.00005   0.00000  -0.00005   1.86401
   A44        1.92365  -0.00001   0.00082  -0.00081   0.00002   1.92367
   A45        1.92797   0.00000   0.00003   0.00019   0.00022   1.92818
   A46        1.92263   0.00000  -0.00021  -0.00008  -0.00029   1.92233
   A47        0.87688   0.00001  -0.00029  -0.00003  -0.00033   0.87655
   A48        1.92723   0.00001   0.00009  -0.00010   0.00000   1.92723
   A49        1.92035   0.00000  -0.00002   0.00004   0.00001   1.92036
   A50        1.08851   0.00001   0.00014   0.00024   0.00037   1.08887
   A51        2.42550   0.00001  -0.00067   0.00085   0.00018   2.42567
   A52        1.90157   0.00000   0.00016  -0.00005   0.00011   1.90169
   A53        1.97741   0.00000   0.00001  -0.00001   0.00000   1.97741
   A54        2.11152   0.00000  -0.00004   0.00000  -0.00003   2.11149
   A55        2.19419   0.00000   0.00002   0.00001   0.00003   2.19421
   A56        2.05099   0.00000   0.00007  -0.00003   0.00004   2.05103
   A57        2.24541   0.00000  -0.00010   0.00003  -0.00007   2.24534
   A58        1.98678   0.00000   0.00002   0.00000   0.00002   1.98680
   A59        2.17161   0.00000   0.00007  -0.00004   0.00002   2.17163
   A60        2.06266   0.00001   0.00009   0.00000   0.00009   2.06275
   A61        2.04796  -0.00001  -0.00016   0.00004  -0.00012   2.04784
   A62        1.09979  -0.00001  -0.00042  -0.00009  -0.00052   1.09927
   A63        1.23444  -0.00001   0.00014  -0.00035  -0.00022   1.23423
    D1       -2.68749  -0.00001   0.00029   0.00011   0.00040  -2.68708
    D2        1.51945   0.00000   0.00043   0.00016   0.00058   1.52004
    D3       -0.60178   0.00000   0.00054   0.00008   0.00062  -0.60117
    D4        1.47138   0.00000   0.00028  -0.00012   0.00016   1.47153
    D5       -0.67663   0.00000   0.00024  -0.00015   0.00010  -0.67653
    D6       -2.76986   0.00000   0.00028  -0.00017   0.00011  -2.76975
    D7       -1.03116  -0.00001   0.00032   0.00038   0.00069  -1.03047
    D8        1.10920   0.00000   0.00032   0.00024   0.00056   1.10976
    D9       -3.09164   0.00000   0.00003   0.00034   0.00037  -3.09127
   D10       -0.44687   0.00002  -0.00230   0.00129  -0.00099  -0.44786
   D11       -3.10730   0.00001   0.00337   0.00240   0.00576  -3.10154
   D12       -2.18092   0.00001   0.00312   0.00228   0.00540  -2.17553
   D13       -1.01090   0.00002   0.00347   0.00238   0.00585  -1.00504
   D14        1.09075   0.00001   0.00355   0.00239   0.00594   1.09670
   D15       -1.74212   0.00000   0.00060  -0.00032   0.00028  -1.74184
   D16        0.42522  -0.00001   0.00062  -0.00028   0.00034   0.42556
   D17        2.55252   0.00000   0.00055  -0.00024   0.00031   2.55283
   D18        1.30130   0.00000  -0.00102   0.00027  -0.00075   1.30055
   D19       -2.81454   0.00000  -0.00101   0.00031  -0.00069  -2.81523
   D20       -0.68724   0.00000  -0.00108   0.00036  -0.00072  -0.68796
   D21       -0.06725   0.00000  -0.00143   0.00055  -0.00089  -0.06813
   D22        3.08650   0.00000  -0.00120   0.00049  -0.00071   3.08579
   D23       -3.12718   0.00000  -0.00008   0.00005  -0.00003  -3.12720
   D24        0.02657   0.00000   0.00015   0.00000   0.00015   0.02672
   D25       -3.09000   0.00000   0.00122  -0.00049   0.00072  -3.08928
   D26        0.06322   0.00000   0.00133  -0.00049   0.00084   0.06406
   D27       -0.02910   0.00000  -0.00012  -0.00001  -0.00012  -0.02923
   D28        3.12412   0.00000  -0.00001   0.00000  -0.00001   3.12411
   D29        0.00005   0.00000   0.00007  -0.00001   0.00006   0.00011
   D30       -3.13618   0.00000   0.00027  -0.00014   0.00013  -3.13605
   D31        0.01796   0.00000   0.00003   0.00001   0.00004   0.01800
   D32       -3.13592   0.00000  -0.00009   0.00001  -0.00008  -3.13600
   D33       -3.10426   0.00000   0.00040  -0.00007   0.00033  -3.10393
   D34        0.02299   0.00000   0.00013   0.00000   0.00012   0.02311
   D35       -0.04065   0.00000  -0.00013   0.00000  -0.00013  -0.04078
   D36        3.05255   0.00000  -0.00030   0.00008  -0.00022   3.05233
   D37        3.11545   0.00000  -0.00004   0.00004   0.00000   3.11545
   D38       -0.02992   0.00000  -0.00005   0.00011   0.00006  -0.02986
   D39        0.05845  -0.00001   0.00043  -0.00021   0.00022   0.05867
   D40       -3.08692  -0.00001   0.00043  -0.00015   0.00029  -3.08663
   D41        0.04754   0.00000   0.00009  -0.00005   0.00004   0.04758
   D42       -3.04603   0.00000   0.00026  -0.00014   0.00012  -3.04591
   D43        3.10192   0.00001  -0.00039   0.00020  -0.00019   3.10173
   D44        0.00834   0.00001  -0.00023   0.00012  -0.00011   0.00823
   D45        0.18721   0.00000  -0.00127  -0.00019  -0.00145   0.18575
   D46       -2.99932  -0.00001  -0.00142  -0.00011  -0.00153  -3.00085
   D47        2.56463  -0.00001  -0.00230  -0.00011  -0.00241   2.56222
   D48       -0.62190  -0.00001  -0.00245  -0.00004  -0.00249  -0.62438
   D49        1.24307   0.00001   0.00139   0.00002   0.00143   1.24450
   D50       -0.90283   0.00001   0.00140   0.00029   0.00169  -0.90114
   D51       -3.01625   0.00001   0.00155   0.00023   0.00177  -3.01448
   D52       -1.71568   0.00000  -0.00012   0.00053   0.00040  -1.71528
   D53       -2.98528   0.00001   0.00124   0.00001   0.00127  -2.98401
   D54        1.15200   0.00001   0.00124   0.00028   0.00153   1.15352
   D55       -0.96142   0.00001   0.00139   0.00021   0.00161  -0.95981
   D56        0.33915   0.00000  -0.00028   0.00051   0.00024   0.33939
   D57       -0.85570   0.00000   0.00130  -0.00008   0.00123  -0.85447
   D58       -3.00160   0.00000   0.00130   0.00019   0.00149  -3.00012
   D59        1.16816   0.00001   0.00145   0.00012   0.00157   1.16973
   D60        2.46873  -0.00001  -0.00022   0.00042   0.00020   2.46893
   D61       -2.92743   0.00001   0.00069  -0.00107  -0.00038  -2.92781
   D62        1.56483   0.00001  -0.00039  -0.00001  -0.00041   1.56443
   D63        1.25888   0.00001   0.00063  -0.00125  -0.00061   1.25826
   D64       -0.84083   0.00000   0.00039  -0.00115  -0.00076  -0.84159
   D65        1.33053   0.00000   0.00073  -0.00114  -0.00040   1.33013
   D66       -0.46039   0.00001  -0.00035  -0.00008  -0.00043  -0.46082
   D67       -0.76635   0.00000   0.00067  -0.00131  -0.00063  -0.76699
   D68       -2.86606  -0.00001   0.00043  -0.00121  -0.00078  -2.86684
   D69       -0.79658   0.00001   0.00056  -0.00096  -0.00040  -0.79698
   D70       -2.58750   0.00002  -0.00052   0.00010  -0.00042  -2.58792
   D71       -2.89346   0.00001   0.00050  -0.00113  -0.00063  -2.89409
   D72        1.29002   0.00000   0.00026  -0.00103  -0.00077   1.28925
   D73       -0.01746   0.00000  -0.00014   0.00001  -0.00013  -0.01759
   D74        3.11946   0.00000  -0.00031   0.00012  -0.00019   3.11927
   D75        3.13575   0.00000   0.00008  -0.00005   0.00003   3.13578
   D76       -0.01052   0.00000  -0.00009   0.00007  -0.00003  -0.01054
   D77        0.00253   0.00000  -0.00017   0.00010  -0.00007   0.00246
   D78       -3.13477   0.00000  -0.00017   0.00003  -0.00014  -3.13491
   D79       -3.13331   0.00000   0.00004  -0.00004   0.00001  -3.13330
   D80        0.01257   0.00000   0.00005  -0.00011  -0.00006   0.01251
   D81       -2.70495  -0.00002  -0.00067  -0.00004  -0.00070  -2.70565
   D82       -0.54810  -0.00001  -0.00041  -0.00012  -0.00053  -0.54863
   D83        1.54931  -0.00002  -0.00039  -0.00017  -0.00055   1.54876
   D84        0.14314   0.00000   0.00069  -0.00041   0.00028   0.14343
   D85       -1.13803  -0.00002   0.00372  -0.00196   0.00175  -1.13628
   D86       -0.46724   0.00000   0.00039  -0.00079  -0.00039  -0.46764
   D87       -2.79613   0.00000   0.00168  -0.00101   0.00068  -2.79545
   D88        1.52602   0.00000   0.00146  -0.00102   0.00044   1.52646
   D89       -0.97451   0.00001   0.00157  -0.00046   0.00110  -0.97341
   D90        0.69078   0.00001   0.00075   0.00017   0.00092   0.69171
   D91       -2.77508   0.00000   0.00188  -0.00111   0.00077  -2.77431
   D92        1.98049   0.00000   0.00106  -0.00082   0.00025   1.98075
   D93       -1.65020   0.00001  -0.00030   0.00053   0.00024  -1.64996
   D94        0.40785   0.00001  -0.00029   0.00059   0.00031   0.40816
   D95        0.14341   0.00000   0.00068  -0.00042   0.00026   0.14367
   D96        2.51878   0.00001  -0.00015   0.00055   0.00040   2.51917
         Item               Value     Threshold  Converged?
 Maximum Force            0.000049     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.009576     0.001800     NO 
 RMS     Displacement     0.001324     0.001200     NO 
 Predicted change in Energy=-2.378769D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397375    1.351369    0.271277
      2          8           0        2.555791   -0.403278    2.580457
      3          8           0        3.985218   -1.545317   -1.188405
      4          8           0       -3.998855   -0.614507    1.382786
      5          7           0        0.020262    1.401885    0.053168
      6          7           0       -1.764240    1.574006    1.508553
      7          7           0       -0.636408   -0.729989   -1.099220
      8          7           0       -2.760134   -1.601933   -0.254193
      9          7           0       -1.612217   -2.656032   -2.091505
     10          6           0        2.818329   -0.014656    0.192508
     11          6           0        1.289541    1.696811   -0.551504
     12          6           0       -0.803969    0.293724   -0.186209
     13          6           0       -1.914651    0.429126    0.720206
     14          6           0        3.494022   -0.326794    1.531605
     15          6           0        3.816689   -0.156641   -0.961110
     16          6           0       -0.607423    2.123074    1.104805
     17          6           0       -2.969920   -0.562424    0.695255
     18          6           0       -1.645536   -1.636902   -1.114159
     19          1           0        1.942458   -0.700190    0.035066
     20          1           0        1.350007    1.178766   -1.550178
     21          1           0        1.383366    2.819228   -0.654716
     22          1           0        4.272779    0.449131    1.757276
     23          1           0        3.961897   -1.346240    1.474084
     24          1           0        4.796782    0.318818   -0.691527
     25          1           0        3.411791    0.339834   -1.883463
     26          1           0       -0.159470    3.038732    1.506413
     27          1           0       -3.482511   -2.283331   -0.343895
     28          1           0        2.104994    0.450022    2.621222
     29          1           0        4.641459   -1.630305   -1.890011
     30          1           0       -0.753458   -2.724482   -2.594974
     31          1           0       -1.991868   -3.533207   -1.812611
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.904513   0.000000
     3  O    3.611469   4.189491   0.000000
     4  O    6.783206   6.666515   8.439363   0.000000
     5  N    2.387632   4.009328   5.093955   4.689032   0.000000
     6  N    4.347351   4.870452   7.075311   3.130321   2.309160
     7  N    3.926086   4.882305   4.693840   4.180878   2.510797
     8  N    5.966406   6.142562   6.809972   2.277969   4.104630
     9  N    6.141565   6.653902   5.777590   4.683436   4.871478
    10  C    1.431583   2.433568   2.368855   6.946264   3.139297
    11  C    1.422531   3.977806   4.264236   6.086937   1.436551
    12  C    3.402427   4.407748   5.227119   3.673408   1.401670
    13  C    4.432339   4.913072   6.507662   2.423240   2.266073
    14  C    2.367972   1.409332   3.020683   7.499875   4.152242
    15  C    2.409839   3.767411   1.417211   8.172283   4.227365
    16  C    3.212337   4.308819   6.309378   4.367315   1.421282
    17  C    5.714037   5.840616   7.272426   1.238596   3.634828
    18  C    5.214818   5.729151   5.631988   3.580243   3.656742
    19  H    2.114625   2.635024   2.526655   6.092857   2.848488
    20  H    2.108190   4.584640   3.807341   6.358336   2.094927
    21  H    2.010046   4.714389   5.109179   6.701511   2.089979
    22  H    2.557219   2.086211   3.568970   8.348144   4.679277
    23  H    3.342390   2.022466   2.670023   7.994832   5.010756
    24  H    2.783937   4.031047   2.092970   9.084993   4.954063
    25  H    2.587498   4.605597   2.089430   8.154559   4.047339
    26  H    3.303060   4.513717   6.741956   5.301162   2.196245
    27  H    6.939924   6.967606   7.551479   2.456219   5.099794
    28  H    2.533803   0.965919   4.693599   6.318538   3.441955
    29  H    4.312477   5.083374   0.964431   9.295057   5.858804
    30  H    5.895396   6.566902   5.081723   5.550421   4.963688
    31  H    6.889639   7.055261   6.329842   4.770469   5.646674
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657989   0.000000
     8  N    3.766386   2.446338   0.000000
     9  N    5.556685   2.376231   2.409264   0.000000
    10  C    5.025511   3.757056   5.817064   5.641216   0.000000
    11  C    3.685715   3.146209   5.231632   5.453352   2.412440
    12  C    2.330979   1.381902   2.724833   3.603398   3.655074
    13  C    1.398165   2.507541   2.406137   4.185138   4.782939
    14  C    5.591323   4.913681   6.627934   6.680266   1.532048
    15  C    6.343591   4.491979   6.770760   6.082578   1.532226
    16  C    1.342652   3.605349   4.511842   5.836597   4.139801
    17  C    2.584464   2.948473   1.423390   3.740666   5.835806
    18  C    4.147607   1.356855   1.408223   1.412423   4.925968
    19  H    4.591595   2.817453   4.796997   4.580757   1.123341
    20  H    4.382988   2.791515   5.128852   4.875806   2.572388
    21  H    4.017180   4.107799   6.072534   6.404401   3.287523
    22  H    6.145959   5.800863   7.597021   7.686894   2.186097
    23  H    6.427882   5.305287   6.945359   6.745348   2.173316
    24  H    7.032984   5.548492   7.809450   7.203120   2.192487
    25  H    6.310329   4.259985   6.672153   5.853132   2.188039
    26  H    2.172720   4.606523   5.603477   6.890996   4.462825
    27  H    4.611190   3.329218   0.997086   2.586706   6.718274
    28  H    4.179993   4.769633   6.012320   6.758329   2.573601
    29  H    7.927852   5.412190   7.580256   6.340440   3.204842
    30  H    6.028069   2.495792   3.281177   0.997815   5.279287
    31  H    6.096358   3.194406   2.597830   0.995667   6.287981
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546542   0.000000
    13  C    3.673025   1.439978   0.000000
    14  C    3.646101   4.669973   5.521188   0.000000
    15  C    3.160623   4.706780   6.001516   2.519265   0.000000
    16  C    2.554121   2.247637   2.173988   4.796442   5.388680
    17  C    4.980116   2.490243   1.448236   6.522081   6.997589
    18  C    4.477154   2.301444   2.775931   5.927184   5.661316
    19  H    2.552642   2.929111   4.077016   2.187785   2.191016
    20  H    1.126665   2.698763   4.046553   4.044860   2.866153
    21  H    1.131051   3.373737   4.298826   4.374051   3.856259
    22  H    3.973271   5.438259   6.273771   1.122252   2.822162
    23  H    4.528206   5.306556   6.184987   1.123159   2.714112
    24  H    3.770836   5.623556   6.859189   2.656373   1.122194
    25  H    2.849464   4.544824   5.929422   3.480494   1.123016
    26  H    2.852263   3.288680   3.241731   4.967433   5.666472
    27  H    6.217485   3.720305   3.308764   7.484487   7.627718
    28  H    3.505087   4.045759   4.446554   1.928757   4.016347
    29  H    4.908835   6.021421   7.350991   3.837083   1.927379
    30  H    5.281803   3.861899   4.720596   6.388947   5.490861
    31  H    6.301677   4.324545   4.703319   7.180519   6.772413
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600143   0.000000
    18  C    4.487639   2.486458   0.000000
    19  H    3.951842   4.958456   3.882248   0.000000
    20  H    3.431061   5.170636   4.134173   2.528729   0.000000
    21  H    2.746595   5.675305   5.407628   3.629695   1.869246
    22  H    5.200402   7.389711   6.900952   3.117265   4.473725
    23  H    5.749016   7.019332   6.182782   2.562477   4.726921
    24  H    5.973908   7.938602   6.745882   3.116645   3.654729
    25  H    5.316368   6.941908   5.484147   2.630844   2.250742
    26  H    1.095618   4.639497   5.562135   4.534589   3.883392
    27  H    5.457222   2.074633   2.094196   5.663942   6.065845
    28  H    3.529281   5.521697   5.689885   2.835068   4.301354
    29  H    7.113898   8.109073   6.334690   3.443202   4.340510
    30  H    6.099876   4.518053   2.042412   4.275842   4.555383
    31  H    6.513181   4.008931   2.050305   5.188335   5.782707
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.447895   0.000000
    23  H    5.341511   1.843964   0.000000
    24  H    4.231408   2.507628   2.856454   0.000000
    25  H    3.430995   3.742756   3.797181   1.827389   0.000000
    26  H    2.664395   5.139435   6.017863   6.065748   5.615087
    27  H    7.057583   8.486802   7.720259   8.685547   7.535428
    28  H    4.106781   2.333602   2.826759   4.270508   4.691699
    29  H    5.651502   4.214579   3.443782   2.293375   2.322407
    30  H    6.250067   7.367289   6.378977   6.609837   5.219729
    31  H    7.286039   8.237046   7.143704   7.885474   6.648684
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541452   0.000000
    28  H    3.615524   6.890816   0.000000
    29  H    7.508962   8.295530   5.577870   0.000000
    30  H    7.098509   3.565068   6.742174   5.549714   0.000000
    31  H    7.587093   2.437486   7.232514   6.901309   1.673257
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278087   -1.055226   -0.683585
      2          8           0       -2.247188   -1.208683    2.216707
      3          8           0       -3.567066    2.206054    0.179717
      4          8           0        4.289955   -0.766986    0.986631
      5          7           0        0.080524   -1.131476   -1.046805
      6          7           0        1.843749   -2.339181   -0.172331
      7          7           0        0.947259    1.181701   -0.597272
      8          7           0        3.152313    1.135310    0.461101
      9          7           0        2.111033    3.211066   -0.180404
     10          6           0       -2.557438    0.063178    0.165276
     11          6           0       -1.214619   -0.867724   -1.609583
     12          6           0        1.012820   -0.198424   -0.572552
     13          6           0        2.107370   -0.971913   -0.046045
     14          6           0       -3.192420   -0.516578    1.433287
     15          6           0       -3.540550    0.993306   -0.553104
     16          6           0        0.635273   -2.406725   -0.753484
     17          6           0        3.258404   -0.283574    0.500485
     18          6           0        2.043778    1.802867   -0.094428
     19          1           0       -1.616674    0.618855    0.426201
     20          1           0       -1.225697    0.176440   -2.032636
     21          1           0       -1.423143   -1.644756   -2.404576
     22          1           0       -4.045558   -1.192298    1.159410
     23          1           0       -3.553806    0.328844    2.078382
     24          1           0       -4.563066    0.532121   -0.586088
     25          1           0       -3.192163    1.183795   -1.603582
     26          1           0        0.097602   -3.327280   -1.006203
     27          1           0        3.940232    1.655547    0.781595
     28          1           0       -1.885864   -1.916001    1.667029
     29          1           0       -4.213917    2.774403   -0.254670
     30          1           0        1.261813    3.653810   -0.460470
     31          1           0        2.579490    3.666828    0.570716
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6069178      0.2695128      0.2235952
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0521976223 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144064752329     A.U. after   10 cycles
             Convg  =    0.5590D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000012558   -0.000067716    0.000034695
      2        8          -0.000028854    0.000020663    0.000031241
      3        8          -0.000024343    0.000009530   -0.000003178
      4        8           0.000006345   -0.000002329   -0.000006317
      5        7           0.000001042   -0.000024610    0.000057914
      6        7          -0.000003255   -0.000008462   -0.000020642
      7        7           0.000004072    0.000024864    0.000019470
      8        7           0.000009737    0.000024111   -0.000042169
      9        7          -0.000011049    0.000012248   -0.000007584
     10        6          -0.000014680    0.000072822   -0.000055818
     11        6          -0.000022652    0.000059259   -0.000090476
     12        6           0.000007455   -0.000020644   -0.000046124
     13        6          -0.000022682    0.000017662    0.000026197
     14        6           0.000046833   -0.000006332    0.000016512
     15        6          -0.000002192   -0.000022147    0.000023481
     16        6           0.000007436    0.000003388   -0.000005188
     17        6          -0.000003647    0.000006149    0.000017198
     18        6          -0.000005882   -0.000026083    0.000013656
     19        1          -0.000001996   -0.000022225    0.000008905
     20        1          -0.000002339    0.000008249    0.000021059
     21        1           0.000001031   -0.000010417   -0.000006659
     22        1           0.000003649   -0.000011662    0.000019138
     23        1           0.000018467   -0.000006560   -0.000037092
     24        1          -0.000000704   -0.000002288   -0.000011879
     25        1           0.000009477   -0.000005422   -0.000003263
     26        1          -0.000000181   -0.000005600    0.000003345
     27        1           0.000002363   -0.000014252    0.000018384
     28        1          -0.000004832   -0.000003821    0.000010280
     29        1           0.000012426    0.000007966    0.000011236
     30        1           0.000002553   -0.000001795   -0.000000100
     31        1           0.000003844   -0.000004548    0.000003779
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000090476 RMS     0.000023652

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000054729 RMS     0.000010423
 Search for a local minimum.
 Step number  53 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53
 DE= -3.28D-07 DEPred=-2.38D-07 R= 1.38D+00
 Trust test= 1.38D+00 RLast= 1.39D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00020   0.00067   0.00107   0.00324   0.00343
     Eigenvalues ---    0.00421   0.00677   0.00936   0.00968   0.01196
     Eigenvalues ---    0.01630   0.01796   0.01941   0.02022   0.02248
     Eigenvalues ---    0.02336   0.02455   0.02587   0.03207   0.03273
     Eigenvalues ---    0.03536   0.03718   0.03957   0.04344   0.04450
     Eigenvalues ---    0.04886   0.05510   0.06049   0.06497   0.07180
     Eigenvalues ---    0.07705   0.07843   0.08081   0.09388   0.11149
     Eigenvalues ---    0.11972   0.12537   0.14188   0.14596   0.15331
     Eigenvalues ---    0.15982   0.16029   0.16339   0.17265   0.18060
     Eigenvalues ---    0.21159   0.23126   0.24216   0.24512   0.24534
     Eigenvalues ---    0.25010   0.25128   0.25603   0.26315   0.26586
     Eigenvalues ---    0.29155   0.30149   0.31141   0.31967   0.34183
     Eigenvalues ---    0.34446   0.34957   0.35002   0.35855   0.36396
     Eigenvalues ---    0.38504   0.40529   0.42767   0.43476   0.43960
     Eigenvalues ---    0.44971   0.45297   0.46053   0.46508   0.49194
     Eigenvalues ---    0.50071   0.51106   0.52207   0.53201   0.53487
     Eigenvalues ---    0.54163   0.56104   0.57935   0.61362   0.69263
     Eigenvalues ---    0.87143   0.981221000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    53   52   51   50   49
 RFO step:  Lambda=-4.55557606D-08.
 DIIS coeffs:      1.31902      0.07138     -0.61360     -0.01812      0.24132
 Iteration  1 RMS(Cart)=  0.00067137 RMS(Int)=  0.00000200
 Iteration  2 RMS(Cart)=  0.00000153 RMS(Int)=  0.00000098
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000098
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70530  -0.00003  -0.00007  -0.00003  -0.00010   2.70520
    R2        2.68819   0.00005   0.00003   0.00003   0.00006   2.68825
    R3        2.66325   0.00005   0.00000   0.00003   0.00003   2.66329
    R4        1.82532   0.00000  -0.00002   0.00001  -0.00001   1.82531
    R5        2.67814  -0.00002   0.00001  -0.00001   0.00000   2.67814
    R6        1.82251   0.00000  -0.00001   0.00000  -0.00001   1.82250
    R7        2.34061  -0.00001   0.00001  -0.00001   0.00000   2.34061
    R8        2.71469   0.00002  -0.00002   0.00003   0.00001   2.71470
    R9        2.64877   0.00000  -0.00001   0.00001   0.00000   2.64877
   R10        2.68583  -0.00001   0.00000   0.00000   0.00000   2.68583
   R11        2.64215  -0.00002  -0.00002   0.00000  -0.00002   2.64213
   R12        2.53724   0.00000   0.00001   0.00001   0.00001   2.53726
   R13        2.61142  -0.00002   0.00000  -0.00001  -0.00001   2.61140
   R14        2.56408   0.00001  -0.00005   0.00002  -0.00003   2.56405
   R15        2.68982   0.00001  -0.00002  -0.00001  -0.00003   2.68979
   R16        2.66116  -0.00001  -0.00001  -0.00003  -0.00004   2.66111
   R17        1.88422   0.00001   0.00000   0.00000   0.00000   1.88422
   R18        2.66909   0.00000   0.00009  -0.00004   0.00005   2.66914
   R19        1.88560   0.00000   0.00002   0.00000   0.00001   1.88561
   R20        1.88154   0.00000   0.00001   0.00000   0.00001   1.88155
   R21        2.89515   0.00004   0.00000   0.00003   0.00002   2.89517
   R22        2.89549  -0.00001   0.00002  -0.00001   0.00002   2.89550
   R23        2.12281   0.00001   0.00001   0.00002   0.00003   2.12284
   R24        2.12909  -0.00002  -0.00001  -0.00001  -0.00002   2.12907
   R25        2.13738  -0.00001   0.00000  -0.00001  -0.00001   2.13737
   R26        2.72116   0.00002   0.00002   0.00001   0.00003   2.72119
   R27        2.73677  -0.00001   0.00002  -0.00001   0.00001   2.73678
   R28        2.12075   0.00000  -0.00001  -0.00001  -0.00002   2.12073
   R29        2.12246   0.00002   0.00005   0.00000   0.00005   2.12252
   R30        5.01982   0.00000  -0.00126   0.00040  -0.00086   5.01895
   R31        5.33311   0.00001   0.00063   0.00011   0.00074   5.33385
   R32        2.12064   0.00000   0.00004  -0.00006  -0.00002   2.12061
   R33        2.12219   0.00000   0.00000   0.00001   0.00001   2.12220
   R34        2.07042   0.00000   0.00000   0.00000   0.00000   2.07042
    A1        2.01406   0.00004  -0.00003   0.00004   0.00001   2.01407
    A2        1.86938   0.00002   0.00004   0.00006   0.00011   1.86948
    A3        1.85870  -0.00002  -0.00001  -0.00002  -0.00003   1.85867
    A4        2.22685  -0.00001  -0.00002   0.00001  -0.00001   2.22683
    A5        2.21115   0.00000   0.00001   0.00001   0.00002   2.21118
    A6        1.84194   0.00000   0.00001   0.00000   0.00001   1.84195
    A7        1.83174   0.00001   0.00001   0.00000   0.00001   1.83175
    A8        1.99571   0.00000   0.00002  -0.00001   0.00001   1.99572
    A9        2.14377   0.00001   0.00000   0.00002   0.00001   2.14378
   A10        2.04015  -0.00001   0.00002  -0.00001   0.00002   2.04017
   A11        2.09615   0.00000   0.00000   0.00002   0.00001   2.09616
   A12        2.00308   0.00000  -0.00014   0.00001  -0.00012   2.00296
   A13        2.01846   0.00000  -0.00018   0.00003  -0.00015   2.01830
   A14        1.99222   0.00000  -0.00009   0.00000  -0.00009   1.99213
   A15        1.85043   0.00001   0.00018  -0.00003   0.00015   1.85058
   A16        1.89805   0.00001  -0.00004   0.00013   0.00009   1.89814
   A17        1.93988   0.00000   0.00006   0.00001   0.00007   1.93995
   A18        1.93032  -0.00001  -0.00022  -0.00003  -0.00025   1.93008
   A19        1.91989   0.00000   0.00004  -0.00006  -0.00002   1.91987
   A20        1.92406   0.00000  -0.00003  -0.00003  -0.00005   1.92401
   A21        1.97663  -0.00003  -0.00007  -0.00002  -0.00008   1.97655
   A22        1.93824   0.00001  -0.00002   0.00000  -0.00002   1.93822
   A23        1.80201   0.00001   0.00003  -0.00002   0.00001   1.80202
   A24        1.90300   0.00000   0.00002   0.00001   0.00003   1.90302
   A25        1.89172   0.00001   0.00004   0.00001   0.00005   1.89177
   A26        1.95083   0.00000  -0.00001   0.00001   0.00001   1.95084
   A27        2.24876   0.00000   0.00002  -0.00001   0.00001   2.24877
   A28        1.84598  -0.00001   0.00000   0.00000   0.00000   1.84597
   A29        2.18838   0.00001  -0.00002   0.00001  -0.00001   2.18837
   A30        1.92724   0.00000   0.00000   0.00000  -0.00001   1.92723
   A31        2.27671   0.00001   0.00002   0.00001   0.00003   2.27674
   A32        2.07922  -0.00001  -0.00002  -0.00001  -0.00002   2.07920
   A33        1.94758   0.00000   0.00018  -0.00006   0.00013   1.94771
   A34        1.92819  -0.00001  -0.00016   0.00017   0.00000   1.92819
   A35        1.84022   0.00002   0.00012  -0.00006   0.00006   1.84028
   A36        2.86695   0.00000   0.00125  -0.00008   0.00117   2.86812
   A37        1.91872   0.00001  -0.00001   0.00009   0.00008   1.91879
   A38        1.90063  -0.00002  -0.00002  -0.00013  -0.00015   1.90048
   A39        0.97070   0.00000   0.00040  -0.00010   0.00030   0.97100
   A40        1.92707   0.00000  -0.00010  -0.00002  -0.00012   1.92695
   A41        1.22381   0.00001   0.00069   0.00005   0.00074   1.22455
   A42        1.54423  -0.00002  -0.00150   0.00002  -0.00148   1.54275
   A43        1.86401   0.00000  -0.00008   0.00000  -0.00007   1.86394
   A44        1.92367  -0.00001   0.00113  -0.00030   0.00083   1.92450
   A45        1.92818   0.00000   0.00003   0.00005   0.00008   1.92827
   A46        1.92233   0.00000  -0.00009  -0.00011  -0.00020   1.92213
   A47        0.87655   0.00001  -0.00019   0.00002  -0.00018   0.87637
   A48        1.92723   0.00001   0.00005   0.00007   0.00013   1.92736
   A49        1.92036   0.00000   0.00001   0.00006   0.00007   1.92042
   A50        1.08887   0.00000  -0.00012   0.00017   0.00005   1.08892
   A51        2.42567   0.00001  -0.00106   0.00040  -0.00065   2.42502
   A52        1.90169   0.00000   0.00007  -0.00008   0.00000   1.90168
   A53        1.97741   0.00000  -0.00001   0.00000  -0.00001   1.97740
   A54        2.11149   0.00000  -0.00002   0.00001  -0.00001   2.11149
   A55        2.19421   0.00000   0.00002  -0.00001   0.00002   2.19423
   A56        2.05103   0.00000   0.00002  -0.00001   0.00001   2.05104
   A57        2.24534   0.00001  -0.00003   0.00002  -0.00001   2.24533
   A58        1.98680   0.00000   0.00001  -0.00001   0.00001   1.98681
   A59        2.17163  -0.00001   0.00001   0.00000   0.00001   2.17164
   A60        2.06275   0.00000   0.00005  -0.00001   0.00004   2.06279
   A61        2.04784   0.00000  -0.00006   0.00001  -0.00005   2.04779
   A62        1.09927  -0.00001  -0.00044  -0.00006  -0.00050   1.09877
   A63        1.23423   0.00000   0.00038  -0.00018   0.00019   1.23442
    D1       -2.68708  -0.00001   0.00016  -0.00025  -0.00009  -2.68717
    D2        1.52004   0.00000   0.00034  -0.00027   0.00007   1.52010
    D3       -0.60117  -0.00001   0.00036  -0.00034   0.00002  -0.60114
    D4        1.47153   0.00000   0.00003   0.00004   0.00006   1.47160
    D5       -0.67653   0.00001   0.00007   0.00004   0.00010  -0.67643
    D6       -2.76975   0.00000   0.00006   0.00003   0.00010  -2.76965
    D7       -1.03047  -0.00001   0.00038  -0.00034   0.00004  -1.03043
    D8        1.10976   0.00000   0.00038  -0.00015   0.00023   1.10999
    D9       -3.09127   0.00000   0.00025  -0.00012   0.00012  -3.09114
   D10       -0.44786   0.00000  -0.00200  -0.00091  -0.00292  -0.45078
   D11       -3.10154   0.00000   0.00202   0.00204   0.00406  -3.09748
   D12       -2.17553   0.00001   0.00190   0.00203   0.00394  -2.17159
   D13       -1.00504   0.00001   0.00206   0.00216   0.00422  -1.00083
   D14        1.09670   0.00001   0.00210   0.00203   0.00414   1.10083
   D15       -1.74184   0.00000  -0.00017  -0.00002  -0.00019  -1.74203
   D16        0.42556  -0.00001  -0.00023  -0.00002  -0.00025   0.42531
   D17        2.55283   0.00000  -0.00020   0.00001  -0.00019   2.55265
   D18        1.30055   0.00001  -0.00018   0.00028   0.00010   1.30066
   D19       -2.81523   0.00000  -0.00024   0.00028   0.00004  -2.81519
   D20       -0.68796   0.00000  -0.00021   0.00031   0.00010  -0.68785
   D21       -0.06813   0.00001  -0.00004   0.00027   0.00024  -0.06789
   D22        3.08579   0.00000  -0.00005   0.00026   0.00020   3.08600
   D23       -3.12720   0.00000  -0.00003   0.00002   0.00000  -3.12721
   D24        0.02672   0.00000  -0.00004   0.00001  -0.00004   0.02668
   D25       -3.08928  -0.00001   0.00009  -0.00031  -0.00022  -3.08949
   D26        0.06406  -0.00001  -0.00002  -0.00022  -0.00024   0.06382
   D27       -0.02923   0.00000   0.00008  -0.00006   0.00002  -0.02921
   D28        3.12411   0.00000  -0.00003   0.00003   0.00000   3.12411
   D29        0.00011   0.00000   0.00004  -0.00008  -0.00004   0.00007
   D30       -3.13605  -0.00001  -0.00002  -0.00013  -0.00015  -3.13621
   D31        0.01800   0.00000  -0.00007   0.00009   0.00001   0.01801
   D32       -3.13600   0.00000   0.00004   0.00000   0.00003  -3.13596
   D33       -3.10393  -0.00001  -0.00002  -0.00010  -0.00011  -3.10404
   D34        0.02311   0.00000   0.00001  -0.00008  -0.00007   0.02304
   D35       -0.04078   0.00000   0.00000   0.00006   0.00006  -0.04072
   D36        3.05233   0.00000  -0.00019   0.00005  -0.00014   3.05219
   D37        3.11545   0.00000   0.00008   0.00007   0.00015   3.11559
   D38       -0.02986   0.00000   0.00010   0.00003   0.00013  -0.02973
   D39        0.05867  -0.00001  -0.00017  -0.00029  -0.00045   0.05822
   D40       -3.08663  -0.00001  -0.00015  -0.00032  -0.00047  -3.08710
   D41        0.04758   0.00000  -0.00006  -0.00004  -0.00010   0.04748
   D42       -3.04591   0.00000   0.00013  -0.00003   0.00010  -3.04581
   D43        3.10173   0.00001   0.00020   0.00032   0.00052   3.10225
   D44        0.00823   0.00001   0.00039   0.00033   0.00072   0.00896
   D45        0.18575   0.00000  -0.00075   0.00022  -0.00053   0.18522
   D46       -3.00085   0.00000  -0.00093   0.00021  -0.00072  -3.00157
   D47        2.56222   0.00000  -0.00127   0.00027  -0.00100   2.56122
   D48       -0.62438  -0.00001  -0.00145   0.00026  -0.00119  -0.62557
   D49        1.24450   0.00000   0.00113   0.00012   0.00124   1.24575
   D50       -0.90114   0.00000   0.00122  -0.00012   0.00110  -0.90005
   D51       -3.01448   0.00001   0.00136  -0.00006   0.00130  -3.01318
   D52       -1.71528   0.00000  -0.00040   0.00002  -0.00038  -1.71566
   D53       -2.98401   0.00000   0.00108   0.00024   0.00132  -2.98270
   D54        1.15352   0.00000   0.00116   0.00001   0.00117   1.15469
   D55       -0.95981   0.00001   0.00131   0.00006   0.00137  -0.95844
   D56        0.33939   0.00000  -0.00046   0.00015  -0.00031   0.33908
   D57       -0.85447  -0.00001   0.00093   0.00015   0.00108  -0.85339
   D58       -3.00012   0.00000   0.00101  -0.00008   0.00093  -2.99918
   D59        1.16973   0.00000   0.00116  -0.00003   0.00113   1.17086
   D60        2.46893  -0.00001  -0.00061   0.00005  -0.00055   2.46838
   D61       -2.92781   0.00000   0.00132  -0.00033   0.00099  -2.92683
   D62        1.56443   0.00001  -0.00020   0.00006  -0.00014   1.56429
   D63        1.25826   0.00000   0.00129  -0.00044   0.00086   1.25912
   D64       -0.84159   0.00000   0.00116  -0.00043   0.00074  -0.84085
   D65        1.33013   0.00000   0.00124  -0.00036   0.00088   1.33101
   D66       -0.46082   0.00001  -0.00028   0.00003  -0.00024  -0.46106
   D67       -0.76699   0.00000   0.00122  -0.00046   0.00075  -0.76623
   D68       -2.86684   0.00000   0.00109  -0.00045   0.00063  -2.86621
   D69       -0.79698   0.00001   0.00135  -0.00025   0.00111  -0.79587
   D70       -2.58792   0.00001  -0.00017   0.00014  -0.00002  -2.58794
   D71       -2.89409   0.00000   0.00133  -0.00035   0.00098  -2.89311
   D72        1.28925   0.00000   0.00120  -0.00034   0.00085   1.29010
   D73       -0.01759   0.00000   0.00000   0.00004   0.00005  -0.01754
   D74        3.11927   0.00000   0.00006   0.00009   0.00015   3.11942
   D75        3.13578   0.00000  -0.00002   0.00003   0.00001   3.13580
   D76       -0.01054   0.00000   0.00004   0.00008   0.00012  -0.01043
   D77        0.00246   0.00000   0.00000  -0.00003  -0.00003   0.00243
   D78       -3.13491   0.00000  -0.00002   0.00001  -0.00001  -3.13492
   D79       -3.13330   0.00000  -0.00007  -0.00009  -0.00015  -3.13346
   D80        0.01251   0.00000  -0.00009  -0.00005  -0.00013   0.01237
   D81       -2.70565   0.00000  -0.00055  -0.00011  -0.00066  -2.70631
   D82       -0.54863   0.00000  -0.00043  -0.00001  -0.00045  -0.54908
   D83        1.54876  -0.00002  -0.00053  -0.00013  -0.00067   1.54809
   D84        0.14343   0.00000   0.00085  -0.00019   0.00066   0.14409
   D85       -1.13628   0.00000   0.00381   0.00036   0.00417  -1.13211
   D86       -0.46764   0.00000   0.00068  -0.00026   0.00042  -0.46721
   D87       -2.79545   0.00000   0.00204  -0.00045   0.00159  -2.79386
   D88        1.52646  -0.00001   0.00166  -0.00041   0.00126   1.52772
   D89       -0.97341   0.00000   0.00178  -0.00026   0.00153  -0.97189
   D90        0.69171   0.00001   0.00072  -0.00001   0.00071   0.69241
   D91       -2.77431   0.00000   0.00229  -0.00050   0.00179  -2.77252
   D92        1.98075   0.00001   0.00171  -0.00035   0.00137   1.98212
   D93       -1.64996   0.00001  -0.00042   0.00013  -0.00029  -1.65025
   D94        0.40816   0.00001  -0.00046   0.00021  -0.00025   0.40791
   D95        0.14367   0.00000   0.00085  -0.00019   0.00065   0.14433
   D96        2.51917   0.00001  -0.00037   0.00028  -0.00009   2.51909
         Item               Value     Threshold  Converged?
 Maximum Force            0.000055     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.004012     0.001800     NO 
 RMS     Displacement     0.000672     0.001200     YES
 Predicted change in Energy=-1.121869D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397281    1.351521    0.271061
      2          8           0        2.556031   -0.404823    2.580184
      3          8           0        3.984207   -1.545243   -1.189108
      4          8           0       -3.998908   -0.614351    1.382946
      5          7           0        0.020187    1.401953    0.053093
      6          7           0       -1.764371    1.574286    1.508382
      7          7           0       -0.636574   -0.729957   -1.099175
      8          7           0       -2.760274   -1.601806   -0.254074
      9          7           0       -1.612524   -2.656014   -2.091379
     10          6           0        2.818297   -0.014432    0.192364
     11          6           0        1.289396    1.696879   -0.551742
     12          6           0       -0.804103    0.293829   -0.186253
     13          6           0       -1.914810    0.429348    0.720140
     14          6           0        3.494180   -0.326645    1.531359
     15          6           0        3.816747   -0.156544   -0.961171
     16          6           0       -0.607500    2.123265    1.104644
     17          6           0       -2.970037   -0.562261    0.695317
     18          6           0       -1.645682   -1.636871   -1.114007
     19          1           0        1.942503   -0.700098    0.034939
     20          1           0        1.349838    1.178705   -1.550337
     21          1           0        1.383214    2.819279   -0.655097
     22          1           0        4.272180    0.449859    1.757589
     23          1           0        3.963177   -1.345564    1.473094
     24          1           0        4.797150    0.318111   -0.691352
     25          1           0        3.412320    0.340486   -1.883438
     26          1           0       -0.159494    3.038917    1.506203
     27          1           0       -3.482433   -2.283483   -0.343400
     28          1           0        2.104204    0.447898    2.621532
     29          1           0        4.643227   -1.630481   -1.888070
     30          1           0       -0.753957   -2.724074   -2.595245
     31          1           0       -1.991370   -3.533389   -1.811998
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.905511   0.000000
     3  O    3.611326   4.189010   0.000000
     4  O    6.783227   6.666671   8.438730   0.000000
     5  N    2.387599   4.010129   5.093377   4.689042   0.000000
     6  N    4.347405   4.871499   7.074890   3.130339   2.309158
     7  N    3.926114   4.882225   4.693016   4.180859   2.510797
     8  N    5.966429   6.142384   6.809223   2.277963   4.104618
     9  N    6.141661   6.653436   5.776790   4.683391   4.871510
    10  C    1.431529   2.433695   2.368796   6.946342   3.139262
    11  C    1.422563   3.978753   4.263755   6.086950   1.436558
    12  C    3.402456   4.408150   5.226454   3.673412   1.401670
    13  C    4.432404   4.913656   6.507122   2.423239   2.266082
    14  C    2.368075   1.409350   3.020936   7.500078   4.152343
    15  C    2.409884   3.767259   1.417209   8.172450   4.227472
    16  C    3.212344   4.310032   6.308964   4.367339   1.421281
    17  C    5.714075   5.840798   7.271782   1.238598   3.634835
    18  C    5.214830   5.728820   5.631136   3.580223   3.656733
    19  H    2.114643   2.634744   2.526087   6.093016   2.848552
    20  H    2.108197   4.585157   3.806610   6.358324   2.094946
    21  H    2.010078   4.715652   5.108756   6.701543   2.090022
    22  H    2.556952   2.086219   3.570208   8.347682   4.678807
    23  H    3.342332   2.022549   2.669763   7.996099   5.011231
    24  H    2.784519   4.030905   2.093019   9.085309   4.954623
    25  H    2.587347   4.605717   2.089287   8.155200   4.047645
    26  H    3.303026   4.515181   6.741624   5.301195   2.196239
    27  H    6.939874   6.967047   7.550559   2.456221   5.099803
    28  H    2.535181   0.965915   4.693400   6.317472   3.442416
    29  H    4.312593   5.081724   0.964427   9.296159   5.859717
    30  H    5.895463   6.566582   5.081049   5.550373   4.963576
    31  H    6.889248   7.053938   6.328368   4.770604   5.646462
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657980   0.000000
     8  N    3.766382   2.446307   0.000000
     9  N    5.556688   2.376266   2.409228   0.000000
    10  C    5.025612   3.757151   5.817174   5.641419   0.000000
    11  C    3.685733   3.146201   5.231612   5.453376   2.412430
    12  C    2.330980   1.381895   2.724819   3.603419   3.655155
    13  C    1.398156   2.507545   2.406135   4.185149   4.783073
    14  C    5.591639   4.913807   6.628122   6.680465   1.532058
    15  C    6.343764   4.492206   6.770966   6.082902   1.532234
    16  C    1.342659   3.605349   4.511841   5.836621   4.139817
    17  C    2.584480   2.948453   1.423375   3.740631   5.835913
    18  C    4.147594   1.356839   1.408201   1.412448   4.926055
    19  H    4.591816   2.817578   4.797158   4.580945   1.123359
    20  H    4.382983   2.791482   5.128797   4.875796   2.572344
    21  H    4.017206   4.107777   6.072505   6.404388   3.287487
    22  H    6.145436   5.800770   7.596810   7.687050   2.186154
    23  H    6.428964   5.305964   6.946479   6.746198   2.173231
    24  H    7.033517   5.548885   7.809734   7.203431   2.192578
    25  H    6.310692   4.260805   6.672949   5.854170   2.188100
    26  H    2.172735   4.606519   5.603476   6.891019   4.462774
    27  H    4.611206   3.329197   0.997084   2.586652   6.718246
    28  H    4.180159   4.768949   6.011119   6.757209   2.573817
    29  H    7.928665   5.413834   7.581728   6.342513   3.204714
    30  H    6.027983   2.495697   3.281139   0.997822   5.279576
    31  H    6.096294   3.194186   2.597952   0.995674   6.287561
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546541   0.000000
    13  C    3.673044   1.439994   0.000000
    14  C    3.646236   4.670162   5.521483   0.000000
    15  C    3.160746   4.706972   6.001735   2.519065   0.000000
    16  C    2.554140   2.247643   2.173996   4.796658   5.388792
    17  C    4.980124   2.490246   1.448243   6.522314   6.997785
    18  C    4.477133   2.301432   2.775929   5.927296   5.661524
    19  H    2.552693   2.929277   4.077256   2.187794   2.190999
    20  H    1.126655   2.698739   4.046545   4.044890   2.866295
    21  H    1.131046   3.373732   4.298839   4.374198   3.856331
    22  H    3.973043   5.437969   6.273401   1.122240   2.822551
    23  H    4.528303   5.307354   6.186112   1.123187   2.713090
    24  H    3.771582   5.624033   6.859671   2.655916   1.122181
    25  H    2.849566   4.545419   5.929994   3.480317   1.123021
    26  H    2.852277   3.288683   3.241741   4.967593   5.666516
    27  H    6.217479   3.720308   3.308778   7.484455   7.627814
    28  H    3.506213   4.045447   4.446134   1.928841   4.016705
    29  H    4.909714   6.022670   7.352109   3.835726   1.927356
    30  H    5.281669   3.861800   4.720532   6.389303   5.491242
    31  H    6.301380   4.324379   4.703283   7.180007   6.772091
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600164   0.000000
    18  C    4.487634   2.486434   0.000000
    19  H    3.951982   4.958643   3.882357   0.000000
    20  H    3.431077   5.170613   4.134125   2.528686   0.000000
    21  H    2.746647   5.675317   5.407595   3.629734   1.869238
    22  H    5.199798   7.389351   6.900840   3.117261   4.473664
    23  H    5.749750   7.020538   6.183628   2.562819   4.726798
    24  H    5.974481   7.938960   6.746160   3.116610   3.655466
    25  H    5.316567   6.942579   5.485011   2.631225   2.251089
    26  H    1.095618   4.639523   5.562126   4.534672   3.883415
    27  H    5.457243   2.074630   2.094182   5.663937   6.065830
    28  H    3.530035   5.520747   5.688775   2.834521   4.302051
    29  H    7.114568   8.110288   6.336371   3.443470   4.341890
    30  H    6.099780   4.517991   2.042364   4.276125   4.555159
    31  H    6.513036   4.008992   2.050238   5.187878   5.782385
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.447621   0.000000
    23  H    5.341473   1.843899   0.000000
    24  H    4.232270   2.508039   2.854497   0.000000
    25  H    3.430817   3.742779   3.796382   1.827381   0.000000
    26  H    2.664472   5.138692   6.018405   6.066330   5.615074
    27  H    7.057610   8.486420   7.721169   8.685670   7.536216
    28  H    4.108476   2.333778   2.826871   4.271300   4.692276
    29  H    5.652280   4.213825   3.441086   2.291907   2.323761
    30  H    6.249835   7.367704   6.379892   6.610180   5.220734
    31  H    7.285783   8.236521   7.143881   7.885043   6.649202
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541476   0.000000
    28  H    3.616859   6.889251   0.000000
    29  H    7.509361   8.296913   5.576990   0.000000
    30  H    7.098403   3.565039   6.741310   5.552084   0.000000
    31  H    7.586926   2.437686   7.230530   6.902516   1.673218
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278043   -1.055501   -0.683626
      2          8           0       -2.247263   -1.207245    2.217756
      3          8           0       -3.566339    2.206097    0.178897
      4          8           0        4.289954   -0.766805    0.986777
      5          7           0        0.080561   -1.131646   -1.046697
      6          7           0        1.843918   -2.339212   -0.172304
      7          7           0        0.947222    1.181595   -0.597351
      8          7           0        3.152255    1.135383    0.461003
      9          7           0        2.110991    3.211047   -0.180686
     10          6           0       -2.557538    0.062893    0.165111
     11          6           0       -1.214538   -0.867960   -1.609624
     12          6           0        1.012846   -0.198518   -0.572574
     13          6           0        2.107472   -0.971935   -0.046074
     14          6           0       -3.192646   -0.516617    1.433184
     15          6           0       -3.540803    0.992907   -0.553223
     16          6           0        0.635398   -2.406854   -0.753368
     17          6           0        3.258425   -0.283478    0.500498
     18          6           0        2.043680    1.802838   -0.094512
     19          1           0       -1.616876    0.618766    0.426061
     20          1           0       -1.225661    0.176196   -2.032665
     21          1           0       -1.423005   -1.645000   -2.404618
     22          1           0       -4.045039   -1.193292    1.159399
     23          1           0       -3.555262    0.329026    2.077349
     24          1           0       -4.563510    0.532121   -0.585421
     25          1           0       -3.192964    1.182850   -1.603988
     26          1           0        0.097740   -3.327441   -1.005998
     27          1           0        3.939950    1.655703    0.781906
     28          1           0       -1.884806   -1.914622    1.668908
     29          1           0       -4.215964    2.773030   -0.253186
     30          1           0        1.261885    3.653639   -0.461366
     31          1           0        2.578643    3.666833    0.570930
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6069023      0.2695038      0.2236016
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0469666445 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144064922890     A.U. after   10 cycles
             Convg  =    0.3195D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000000646   -0.000040379    0.000032070
      2        8          -0.000015041    0.000007022    0.000009164
      3        8          -0.000011523   -0.000001246   -0.000004509
      4        8           0.000005403   -0.000001901   -0.000005567
      5        7          -0.000000343   -0.000020362    0.000049370
      6        7           0.000001184   -0.000005976   -0.000014801
      7        7           0.000014523    0.000026577    0.000017229
      8        7           0.000008022    0.000012456   -0.000020754
      9        7           0.000000203    0.000006184   -0.000006922
     10        6           0.000001568    0.000041727   -0.000045457
     11        6          -0.000010768    0.000044026   -0.000066315
     12        6           0.000000897   -0.000008186   -0.000031884
     13        6          -0.000011647    0.000012185    0.000015509
     14        6           0.000031850   -0.000009742    0.000031456
     15        6          -0.000010919   -0.000020698    0.000001672
     16        6           0.000003897   -0.000002687   -0.000012117
     17        6          -0.000004825    0.000015799    0.000023916
     18        6          -0.000016244   -0.000016533   -0.000003731
     19        1          -0.000000245   -0.000012996    0.000010073
     20        1          -0.000003163    0.000005769    0.000015702
     21        1          -0.000000273   -0.000011577   -0.000003277
     22        1           0.000000634    0.000001385    0.000018543
     23        1           0.000000136   -0.000000451   -0.000019715
     24        1          -0.000006208    0.000008864   -0.000000976
     25        1           0.000008253    0.000000435   -0.000001170
     26        1          -0.000001572   -0.000004941    0.000003554
     27        1          -0.000003577   -0.000010334    0.000012389
     28        1           0.000006282    0.000000913   -0.000002338
     29        1           0.000007168    0.000000818    0.000002343
     30        1           0.000005473   -0.000006695   -0.000003087
     31        1           0.000000208   -0.000009455   -0.000000371
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000066315 RMS     0.000016912

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000033745 RMS     0.000006803
 Search for a local minimum.
 Step number  54 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54
 DE= -1.71D-07 DEPred=-1.12D-07 R= 1.52D+00
 Trust test= 1.52D+00 RLast= 1.18D-02 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00020   0.00070   0.00099   0.00310   0.00344
     Eigenvalues ---    0.00411   0.00689   0.00843   0.00984   0.01187
     Eigenvalues ---    0.01625   0.01669   0.01936   0.02008   0.02247
     Eigenvalues ---    0.02352   0.02446   0.02702   0.03145   0.03249
     Eigenvalues ---    0.03503   0.03715   0.03962   0.04446   0.04479
     Eigenvalues ---    0.04904   0.05508   0.06059   0.06513   0.07179
     Eigenvalues ---    0.07546   0.07836   0.08011   0.09469   0.11173
     Eigenvalues ---    0.11993   0.12501   0.13974   0.14592   0.15227
     Eigenvalues ---    0.15978   0.16030   0.16418   0.17347   0.18599
     Eigenvalues ---    0.21152   0.22879   0.24198   0.24517   0.24529
     Eigenvalues ---    0.25001   0.25126   0.25575   0.25983   0.26533
     Eigenvalues ---    0.29105   0.30190   0.31153   0.31898   0.34135
     Eigenvalues ---    0.34332   0.34971   0.35017   0.35849   0.36250
     Eigenvalues ---    0.38197   0.40622   0.42665   0.43263   0.43841
     Eigenvalues ---    0.44957   0.45297   0.46401   0.46538   0.49087
     Eigenvalues ---    0.49279   0.51045   0.52216   0.53124   0.53414
     Eigenvalues ---    0.54547   0.56198   0.57735   0.61722   0.68661
     Eigenvalues ---    0.87217   0.981021000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    54   53   52   51   50
 RFO step:  Lambda=-2.22877097D-08.
 DIIS coeffs:      1.48075     -0.27091     -0.61743      0.33296      0.07463
 Iteration  1 RMS(Cart)=  0.00061947 RMS(Int)=  0.00000032
 Iteration  2 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70520  -0.00001  -0.00010  -0.00002  -0.00012   2.70508
    R2        2.68825   0.00003   0.00005   0.00002   0.00007   2.68833
    R3        2.66329   0.00001  -0.00002   0.00000  -0.00001   2.66327
    R4        1.82531   0.00000  -0.00001   0.00000  -0.00001   1.82530
    R5        2.67814   0.00000   0.00002  -0.00001   0.00001   2.67814
    R6        1.82250   0.00000   0.00000   0.00001   0.00000   1.82251
    R7        2.34061  -0.00001   0.00000   0.00000   0.00000   2.34061
    R8        2.71470   0.00001   0.00001   0.00000   0.00000   2.71470
    R9        2.64877   0.00000  -0.00001  -0.00001  -0.00002   2.64875
   R10        2.68583  -0.00001  -0.00002  -0.00002  -0.00004   2.68579
   R11        2.64213  -0.00001  -0.00002  -0.00001  -0.00003   2.64210
   R12        2.53726   0.00000   0.00001   0.00000   0.00001   2.53726
   R13        2.61140  -0.00001  -0.00002  -0.00002  -0.00003   2.61137
   R14        2.56405   0.00002   0.00000   0.00003   0.00003   2.56408
   R15        2.68979   0.00002  -0.00001   0.00003   0.00003   2.68982
   R16        2.66111   0.00001  -0.00002   0.00001  -0.00001   2.66110
   R17        1.88422   0.00001   0.00000   0.00001   0.00001   1.88423
   R18        2.66914   0.00001   0.00000   0.00000   0.00000   2.66914
   R19        1.88561   0.00001   0.00000   0.00000   0.00000   1.88561
   R20        1.88155   0.00001   0.00000   0.00000   0.00000   1.88155
   R21        2.89517   0.00003   0.00001   0.00008   0.00009   2.89526
   R22        2.89550  -0.00001   0.00002  -0.00005  -0.00003   2.89548
   R23        2.12284   0.00001   0.00003   0.00000   0.00003   2.12287
   R24        2.12907  -0.00002  -0.00002  -0.00002  -0.00005   2.12902
   R25        2.13737  -0.00001  -0.00002  -0.00001  -0.00003   2.13733
   R26        2.72119   0.00001   0.00003   0.00001   0.00005   2.72124
   R27        2.73678  -0.00001   0.00000  -0.00001  -0.00002   2.73677
   R28        2.12073   0.00000   0.00001  -0.00002  -0.00001   2.12071
   R29        2.12252   0.00000   0.00002  -0.00001   0.00001   2.12253
   R30        5.01895   0.00000  -0.00090   0.00080  -0.00011   5.01885
   R31        5.33385   0.00001   0.00011   0.00028   0.00039   5.33423
   R32        2.12061   0.00000   0.00003  -0.00001   0.00003   2.12064
   R33        2.12220   0.00000   0.00001   0.00000   0.00001   2.12221
   R34        2.07042   0.00000   0.00000   0.00000  -0.00001   2.07041
    A1        2.01407   0.00003   0.00001   0.00001   0.00002   2.01409
    A2        1.86948  -0.00001  -0.00003  -0.00004  -0.00007   1.86941
    A3        1.85867   0.00000   0.00000   0.00002   0.00002   1.85869
    A4        2.22683  -0.00001   0.00000  -0.00001  -0.00002   2.22682
    A5        2.21118   0.00000   0.00004   0.00002   0.00006   2.21123
    A6        1.84195   0.00000   0.00002   0.00001   0.00003   1.84198
    A7        1.83175   0.00000   0.00001   0.00000   0.00001   1.83177
    A8        1.99572   0.00000   0.00001   0.00000   0.00001   1.99573
    A9        2.14378   0.00001   0.00002   0.00002   0.00004   2.14381
   A10        2.04017  -0.00001   0.00000  -0.00003  -0.00003   2.04014
   A11        2.09616   0.00000   0.00003   0.00002   0.00004   2.09621
   A12        2.00296   0.00000  -0.00002   0.00004   0.00002   2.00298
   A13        2.01830   0.00000  -0.00002   0.00004   0.00002   2.01832
   A14        1.99213  -0.00001  -0.00001   0.00001   0.00000   1.99213
   A15        1.85058   0.00000   0.00009   0.00000   0.00009   1.85067
   A16        1.89814   0.00001   0.00011   0.00000   0.00011   1.89825
   A17        1.93995   0.00000   0.00007   0.00000   0.00006   1.94001
   A18        1.93008   0.00000  -0.00020   0.00010  -0.00011   1.92997
   A19        1.91987   0.00000  -0.00005  -0.00008  -0.00013   1.91974
   A20        1.92401   0.00000  -0.00001  -0.00001  -0.00002   1.92399
   A21        1.97655  -0.00002  -0.00009  -0.00005  -0.00014   1.97641
   A22        1.93822   0.00001   0.00000  -0.00001  -0.00001   1.93821
   A23        1.80202   0.00001  -0.00001   0.00004   0.00002   1.80205
   A24        1.90302   0.00000   0.00004  -0.00002   0.00001   1.90304
   A25        1.89177   0.00001   0.00006   0.00003   0.00009   1.89186
   A26        1.95084   0.00000   0.00001   0.00002   0.00003   1.95087
   A27        2.24877   0.00000   0.00001  -0.00001   0.00000   2.24877
   A28        1.84597  -0.00001  -0.00001  -0.00001  -0.00002   1.84595
   A29        2.18837   0.00001   0.00001   0.00002   0.00003   2.18840
   A30        1.92723   0.00000   0.00000   0.00000   0.00000   1.92723
   A31        2.27674   0.00000   0.00003   0.00001   0.00003   2.27678
   A32        2.07920   0.00000  -0.00002  -0.00001  -0.00003   2.07917
   A33        1.94771   0.00000   0.00014  -0.00011   0.00002   1.94773
   A34        1.92819   0.00000  -0.00009  -0.00005  -0.00014   1.92805
   A35        1.84028   0.00001   0.00010   0.00005   0.00015   1.84043
   A36        2.86812  -0.00001   0.00073  -0.00056   0.00017   2.86830
   A37        1.91879   0.00000   0.00005   0.00004   0.00009   1.91889
   A38        1.90048  -0.00001  -0.00014  -0.00001  -0.00016   1.90032
   A39        0.97100   0.00000   0.00030  -0.00027   0.00003   0.97103
   A40        1.92695   0.00000  -0.00005   0.00008   0.00003   1.92698
   A41        1.22455   0.00000   0.00028  -0.00001   0.00027   1.22482
   A42        1.54275  -0.00001  -0.00086   0.00048  -0.00038   1.54237
   A43        1.86394   0.00000  -0.00006   0.00003  -0.00002   1.86392
   A44        1.92450   0.00000   0.00065  -0.00062   0.00003   1.92453
   A45        1.92827   0.00000   0.00001   0.00013   0.00014   1.92840
   A46        1.92213   0.00000  -0.00007  -0.00004  -0.00011   1.92202
   A47        0.87637   0.00000   0.00000  -0.00004  -0.00004   0.87633
   A48        1.92736   0.00000   0.00006  -0.00007  -0.00001   1.92736
   A49        1.92042   0.00000   0.00007   0.00001   0.00008   1.92051
   A50        1.08892   0.00000  -0.00016   0.00022   0.00006   1.08898
   A51        2.42502   0.00000  -0.00056   0.00063   0.00007   2.42509
   A52        1.90168   0.00000  -0.00002  -0.00006  -0.00008   1.90160
   A53        1.97740   0.00000  -0.00001   0.00000  -0.00001   1.97739
   A54        2.11149   0.00000   0.00000   0.00003   0.00003   2.11151
   A55        2.19423   0.00000   0.00001  -0.00002  -0.00001   2.19422
   A56        2.05104   0.00000  -0.00001  -0.00002  -0.00003   2.05102
   A57        2.24533   0.00000   0.00000   0.00002   0.00003   2.24535
   A58        1.98681   0.00000   0.00000  -0.00001   0.00000   1.98681
   A59        2.17164  -0.00001  -0.00001  -0.00002  -0.00004   2.17160
   A60        2.06279   0.00000   0.00001  -0.00001   0.00000   2.06279
   A61        2.04779   0.00001   0.00000   0.00004   0.00004   2.04782
   A62        1.09877   0.00000  -0.00019  -0.00004  -0.00022   1.09855
   A63        1.23442   0.00000   0.00024  -0.00026  -0.00001   1.23441
    D1       -2.68717  -0.00001  -0.00033  -0.00027  -0.00060  -2.68777
    D2        1.52010  -0.00001  -0.00019  -0.00038  -0.00058   1.51953
    D3       -0.60114  -0.00001  -0.00030  -0.00037  -0.00067  -0.60181
    D4        1.47160   0.00000  -0.00003  -0.00004  -0.00006   1.47154
    D5       -0.67643   0.00001  -0.00001   0.00004   0.00003  -0.67640
    D6       -2.76965   0.00000  -0.00001   0.00000  -0.00001  -2.76966
    D7       -1.03043   0.00000   0.00017  -0.00005   0.00011  -1.03032
    D8        1.10999   0.00000   0.00026  -0.00011   0.00015   1.11014
    D9       -3.09114   0.00000   0.00021  -0.00001   0.00020  -3.09095
   D10       -0.45078   0.00000  -0.00069   0.00026  -0.00042  -0.45120
   D11       -3.09748   0.00000   0.00141   0.00110   0.00251  -3.09497
   D12       -2.17159   0.00001   0.00146   0.00100   0.00246  -2.16913
   D13       -1.00083   0.00000   0.00146   0.00111   0.00257  -0.99826
   D14        1.10083   0.00000   0.00139   0.00109   0.00248   1.10332
   D15       -1.74203   0.00000  -0.00053  -0.00012  -0.00065  -1.74268
   D16        0.42531  -0.00001  -0.00057  -0.00019  -0.00075   0.42456
   D17        2.55265   0.00000  -0.00050  -0.00016  -0.00066   2.55199
   D18        1.30066   0.00000   0.00033   0.00016   0.00049   1.30115
   D19       -2.81519   0.00000   0.00030   0.00009   0.00039  -2.81480
   D20       -0.68785   0.00000   0.00036   0.00012   0.00048  -0.68737
   D21       -0.06789   0.00001   0.00074   0.00023   0.00097  -0.06692
   D22        3.08600   0.00000   0.00065   0.00013   0.00078   3.08678
   D23       -3.12721   0.00000   0.00002   0.00000   0.00002  -3.12719
   D24        0.02668   0.00000  -0.00007  -0.00010  -0.00017   0.02651
   D25       -3.08949   0.00000  -0.00066  -0.00008  -0.00074  -3.09024
   D26        0.06382   0.00000  -0.00071  -0.00025  -0.00096   0.06287
   D27       -0.02921   0.00000   0.00004   0.00015   0.00019  -0.02902
   D28        3.12411   0.00000   0.00000  -0.00002  -0.00002   3.12409
   D29        0.00007   0.00000  -0.00005   0.00006   0.00001   0.00008
   D30       -3.13621   0.00000  -0.00019   0.00000  -0.00019  -3.13639
   D31        0.01801   0.00000   0.00000  -0.00013  -0.00013   0.01789
   D32       -3.13596   0.00000   0.00005   0.00005   0.00010  -3.13586
   D33       -3.10404   0.00000  -0.00019  -0.00010  -0.00029  -3.10432
   D34        0.02304   0.00000  -0.00009   0.00003  -0.00006   0.02298
   D35       -0.04072   0.00000   0.00008   0.00000   0.00008  -0.04064
   D36        3.05219   0.00000  -0.00003   0.00006   0.00003   3.05222
   D37        3.11559   0.00000   0.00011   0.00004   0.00015   3.11574
   D38       -0.02973   0.00000   0.00011   0.00004   0.00015  -0.02958
   D39        0.05822  -0.00001  -0.00048  -0.00001  -0.00049   0.05773
   D40       -3.08710  -0.00001  -0.00049  -0.00001  -0.00049  -3.08759
   D41        0.04748   0.00000  -0.00009  -0.00004  -0.00013   0.04735
   D42       -3.04581   0.00000   0.00001  -0.00009  -0.00008  -3.04589
   D43        3.10225   0.00001   0.00051   0.00001   0.00052   3.10277
   D44        0.00896   0.00000   0.00062  -0.00005   0.00057   0.00953
   D45        0.18522   0.00000  -0.00006   0.00009   0.00003   0.18525
   D46       -3.00157   0.00000  -0.00015   0.00014  -0.00002  -3.00159
   D47        2.56122   0.00000  -0.00013   0.00020   0.00007   2.56129
   D48       -0.62557   0.00000  -0.00022   0.00025   0.00003  -0.62555
   D49        1.24575  -0.00001   0.00037  -0.00017   0.00020   1.24595
   D50       -0.90005   0.00000   0.00036  -0.00006   0.00030  -0.89975
   D51       -3.01318   0.00000   0.00048  -0.00018   0.00031  -3.01288
   D52       -1.71566   0.00000  -0.00038   0.00031  -0.00006  -1.71573
   D53       -2.98270   0.00000   0.00044  -0.00012   0.00033  -2.98237
   D54        1.15469   0.00000   0.00043  -0.00001   0.00042   1.15511
   D55       -0.95844   0.00000   0.00056  -0.00013   0.00043  -0.95802
   D56        0.33908   0.00000  -0.00031   0.00037   0.00006   0.33914
   D57       -0.85339   0.00000   0.00027  -0.00012   0.00015  -0.85324
   D58       -2.99918   0.00000   0.00026  -0.00001   0.00024  -2.99894
   D59        1.17086   0.00000   0.00038  -0.00013   0.00025   1.17111
   D60        2.46838   0.00000  -0.00048   0.00036  -0.00012   2.46826
   D61       -2.92683   0.00000   0.00087  -0.00076   0.00011  -2.92671
   D62        1.56429   0.00000  -0.00002   0.00008   0.00006   1.56434
   D63        1.25912   0.00000   0.00086  -0.00089  -0.00003   1.25909
   D64       -0.84085   0.00000   0.00080  -0.00078   0.00002  -0.84084
   D65        1.33101   0.00000   0.00082  -0.00082   0.00000   1.33101
   D66       -0.46106   0.00000  -0.00008   0.00002  -0.00005  -0.46112
   D67       -0.76623   0.00000   0.00081  -0.00095  -0.00014  -0.76638
   D68       -2.86621   0.00000   0.00074  -0.00084  -0.00010  -2.86630
   D69       -0.79587   0.00001   0.00102  -0.00077   0.00025  -0.79562
   D70       -2.58794   0.00001   0.00013   0.00007   0.00019  -2.58775
   D71       -2.89311   0.00000   0.00101  -0.00091   0.00010  -2.89301
   D72        1.29010   0.00000   0.00095  -0.00080   0.00015   1.29025
   D73       -0.01754   0.00000   0.00007   0.00003   0.00011  -0.01744
   D74        3.11942   0.00000   0.00020   0.00008   0.00028   3.11969
   D75        3.13580   0.00000  -0.00001  -0.00007  -0.00007   3.13572
   D76       -0.01043   0.00000   0.00012  -0.00002   0.00010  -0.01033
   D77        0.00243   0.00000   0.00003   0.00005   0.00008   0.00251
   D78       -3.13492   0.00000   0.00004   0.00004   0.00008  -3.13484
   D79       -3.13346   0.00000  -0.00012  -0.00001  -0.00013  -3.13358
   D80        0.01237   0.00000  -0.00011  -0.00002  -0.00013   0.01224
   D81       -2.70631   0.00000  -0.00036   0.00020  -0.00016  -2.70646
   D82       -0.54908   0.00000  -0.00021   0.00006  -0.00016  -0.54923
   D83        1.54809  -0.00001  -0.00039   0.00012  -0.00027   1.54782
   D84        0.14409   0.00000   0.00045  -0.00039   0.00006   0.14415
   D85       -1.13211   0.00000   0.00167  -0.00110   0.00057  -1.13154
   D86       -0.46721   0.00000   0.00045  -0.00054  -0.00010  -0.46731
   D87       -2.79386   0.00000   0.00106  -0.00093   0.00013  -2.79373
   D88        1.52772  -0.00001   0.00082  -0.00083  -0.00001   1.52771
   D89       -0.97189   0.00000   0.00087  -0.00054   0.00033  -0.97156
   D90        0.69241   0.00000   0.00027  -0.00002   0.00025   0.69267
   D91       -2.77252   0.00000   0.00119  -0.00103   0.00017  -2.77235
   D92        1.98212   0.00001   0.00109  -0.00082   0.00027   1.98238
   D93       -1.65025   0.00000  -0.00026   0.00032   0.00006  -1.65019
   D94        0.40791   0.00000  -0.00029   0.00039   0.00011   0.40802
   D95        0.14433   0.00000   0.00045  -0.00040   0.00005   0.14437
   D96        2.51909   0.00000  -0.00017   0.00033   0.00016   2.51924
         Item               Value     Threshold  Converged?
 Maximum Force            0.000034     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.003049     0.001800     NO 
 RMS     Displacement     0.000620     0.001200     YES
 Predicted change in Energy=-5.949284D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397245    1.351534    0.271302
      2          8           0        2.557644   -0.404692    2.580696
      3          8           0        3.983374   -1.545501   -1.189115
      4          8           0       -3.999576   -0.614107    1.382123
      5          7           0        0.020198    1.401687    0.053544
      6          7           0       -1.764845    1.574357    1.508159
      7          7           0       -0.636581   -0.729986   -1.099096
      8          7           0       -2.760621   -1.601583   -0.254635
      9          7           0       -1.612392   -2.655993   -2.091553
     10          6           0        2.818340   -0.014330    0.192645
     11          6           0        1.289271    1.696816   -0.551481
     12          6           0       -0.804274    0.293806   -0.186235
     13          6           0       -1.915259    0.429498    0.719828
     14          6           0        3.495121   -0.326322    1.531294
     15          6           0        3.816129   -0.156736   -0.961408
     16          6           0       -0.607746    2.123148    1.104811
     17          6           0       -2.970537   -0.562037    0.694744
     18          6           0       -1.645769   -1.636829   -1.114213
     19          1           0        1.942546   -0.700194    0.035970
     20          1           0        1.349694    1.178600   -1.550028
     21          1           0        1.382990    2.819202   -0.654878
     22          1           0        4.273009    0.450389    1.757160
     23          1           0        3.964378   -1.345105    1.472596
     24          1           0        4.796666    0.318075   -0.692289
     25          1           0        3.411241    0.340004   -1.883634
     26          1           0       -0.159666    3.038647    1.506626
     27          1           0       -3.482632   -2.283444   -0.343811
     28          1           0        2.105595    0.447899    2.622167
     29          1           0        4.643682   -1.631021   -1.886830
     30          1           0       -0.753674   -2.724161   -2.595147
     31          1           0       -1.991448   -3.533322   -1.812308
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.905746   0.000000
     3  O    3.611293   4.188751   0.000000
     4  O    6.783582   6.669150   8.438380   0.000000
     5  N    2.387527   4.011002   5.092827   4.689044   0.000000
     6  N    4.347695   4.873487   7.074661   3.130381   2.309134
     7  N    3.926171   4.883622   4.692244   4.180862   2.510770
     8  N    5.966665   6.144558   6.808661   2.277958   4.104578
     9  N    6.141705   6.654883   5.775828   4.683414   4.871504
    10  C    1.431465   2.433749   2.368766   6.946839   3.139116
    11  C    1.422603   3.979402   4.263495   6.086961   1.436560
    12  C    3.402624   4.409796   5.225934   3.673419   1.401659
    13  C    4.432721   4.915848   6.506809   2.423247   2.266071
    14  C    2.368145   1.409344   3.020831   7.501703   4.152692
    15  C    2.409914   3.767196   1.417212   8.172305   4.227044
    16  C    3.212490   4.311369   6.308681   4.367377   1.421260
    17  C    5.714379   5.843146   7.271382   1.238597   3.634810
    18  C    5.214972   5.730550   5.630382   3.580231   3.656731
    19  H    2.114645   2.634635   2.525937   6.093304   2.848444
    20  H    2.108202   4.585722   3.806213   6.358144   2.094939
    21  H    2.010117   4.716168   5.108624   6.701418   2.090075
    22  H    2.557015   2.086109   3.570434   8.349219   4.679068
    23  H    3.342286   2.022663   2.669312   7.997944   5.011500
    24  H    2.784559   4.030887   2.093130   9.085484   4.954304
    25  H    2.587495   4.605806   2.089216   8.154490   4.047098
    26  H    3.303054   4.515969   6.741380   5.301228   2.196232
    27  H    6.940057   6.969031   7.549858   2.456169   5.099794
    28  H    2.535385   0.965908   4.693140   6.319706   3.443315
    29  H    4.312731   5.080771   0.964430   9.296562   5.859946
    30  H    5.895431   6.567657   5.079939   5.550395   4.963573
    31  H    6.889403   7.055569   6.327583   4.770616   5.646453
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657971   0.000000
     8  N    3.766379   2.446292   0.000000
     9  N    5.556710   2.376275   2.409248   0.000000
    10  C    5.025941   3.757291   5.817580   5.641571   0.000000
    11  C    3.685748   3.146134   5.231557   5.453294   2.412425
    12  C    2.330983   1.381877   2.724789   3.603415   3.655383
    13  C    1.398138   2.507570   2.406140   4.185194   4.783499
    14  C    5.592884   4.914556   6.629490   6.681248   1.532108
    15  C    6.343714   4.491570   6.770580   6.082134   1.532220
    16  C    1.342662   3.605330   4.511827   5.836629   4.139918
    17  C    2.584476   2.948460   1.423390   3.740676   5.836367
    18  C    4.147617   1.356854   1.408194   1.412446   4.926322
    19  H    4.591914   2.818006   4.797576   4.581385   1.123375
    20  H    4.382863   2.791295   5.128562   4.875583   2.572336
    21  H    4.017118   4.107643   6.072318   6.404226   3.287465
    22  H    6.146623   5.801340   7.598017   7.687661   2.186260
    23  H    6.430282   5.306675   6.948002   6.746996   2.173164
    24  H    7.033750   5.548342   7.809559   7.202711   2.192573
    25  H    6.310289   4.259723   6.671977   5.852872   2.188154
    26  H    2.172728   4.606498   5.603458   6.891025   4.462704
    27  H    4.611206   3.329219   0.997089   2.586734   6.718550
    28  H    4.182132   4.770193   6.013022   6.758456   2.573759
    29  H    7.929036   5.414200   7.582125   6.342786   3.204650
    30  H    6.028005   2.495719   3.281161   0.997824   5.279607
    31  H    6.096329   3.194218   2.597996   0.995674   6.287861
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546522   0.000000
    13  C    3.673055   1.440018   0.000000
    14  C    3.646480   4.671109   5.522857   0.000000
    15  C    3.160491   4.706591   6.001586   2.519002   0.000000
    16  C    2.554160   2.247646   2.173994   4.797426   5.388672
    17  C    4.980106   2.490238   1.448234   6.523810   6.997566
    18  C    4.477088   2.301436   2.775976   5.928313   5.660950
    19  H    2.552945   2.929578   4.077564   2.187753   2.190987
    20  H    1.126630   2.698586   4.046396   4.045021   2.865816
    21  H    1.131028   3.373629   4.298715   4.374330   3.856207
    22  H    3.973172   5.438759   6.274643   1.122232   2.822755
    23  H    4.528396   5.308276   6.187569   1.123195   2.712669
    24  H    3.771283   5.623807   6.859769   2.655860   1.122195
    25  H    2.849268   4.544652   5.929387   3.480340   1.123026
    26  H    2.852320   3.288685   3.241730   4.968006   5.666445
    27  H    6.217448   3.720303   3.308783   7.485679   7.627334
    28  H    3.506882   4.046999   4.448202   1.928782   4.016654
    29  H    4.910166   6.023056   7.352558   3.834711   1.927373
    30  H    5.281594   3.861805   4.720584   6.389789   5.490343
    31  H    6.301361   4.324396   4.703346   7.181014   6.771508
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600160   0.000000
    18  C    4.487648   2.486465   0.000000
    19  H    3.951919   4.958976   3.882810   0.000000
    20  H    3.431021   5.170417   4.133930   2.529176   0.000000
    21  H    2.746638   5.675161   5.407456   3.629948   1.869218
    22  H    5.200523   7.390716   6.901680   3.117273   4.473651
    23  H    5.750509   7.022200   6.184694   2.562735   4.726724
    24  H    5.974573   7.939011   6.745713   3.116606   3.654838
    25  H    5.316263   6.941815   5.483906   2.631341   2.250447
    26  H    1.095614   4.639512   5.562137   4.534430   3.883436
    27  H    5.457246   2.074628   2.094205   5.664227   6.065648
    28  H    3.531437   5.522866   5.690286   2.834275   4.302618
    29  H    7.114857   8.110707   6.336731   3.443796   4.342553
    30  H    6.099785   4.518035   2.042374   4.276543   4.554994
    31  H    6.513053   4.009046   2.050248   5.188357   5.782234
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.447629   0.000000
    23  H    5.341457   1.843916   0.000000
    24  H    4.232047   2.508291   2.854049   0.000000
    25  H    3.430753   3.743021   3.796029   1.827344   0.000000
    26  H    2.664590   5.139110   6.018818   6.066462   5.614972
    27  H    7.057482   8.487514   7.722550   8.685397   7.535186
    28  H    4.109045   2.333650   2.826915   4.271339   4.692397
    29  H    5.652814   4.212876   3.439323   2.291137   2.324621
    30  H    6.249708   7.368030   6.380309   6.609261   5.219374
    31  H    7.285674   8.237382   7.144981   7.884554   6.648067
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541474   0.000000
    28  H    3.617708   6.890976   0.000000
    29  H    7.509560   8.297201   5.576275   0.000000
    30  H    7.098404   3.565103   6.742236   5.552307   0.000000
    31  H    7.586931   2.437684   7.231905   6.902844   1.673220
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278060   -1.055441   -0.683814
      2          8           0       -2.249413   -1.207470    2.217810
      3          8           0       -3.565386    2.206535    0.178590
      4          8           0        4.290294   -0.766943    0.986657
      5          7           0        0.080578   -1.131699   -1.046166
      6          7           0        1.844133   -2.339320   -0.172311
      7          7           0        0.947364    1.181503   -0.597006
      8          7           0        3.152533    1.135241    0.461028
      9          7           0        2.111103    3.210967   -0.180270
     10          6           0       -2.557680    0.062849    0.164910
     11          6           0       -1.214293   -0.867911   -1.609574
     12          6           0        1.013025   -0.198594   -0.572346
     13          6           0        2.107755   -0.972074   -0.046090
     14          6           0       -3.193961   -0.516542    1.432509
     15          6           0       -3.540061    0.993493   -0.553788
     16          6           0        0.635493   -2.406918   -0.753139
     17          6           0        3.258723   -0.283635    0.500451
     18          6           0        2.043868    1.802749   -0.094228
     19          1           0       -1.616987    0.618290    0.426738
     20          1           0       -1.225231    0.176265   -2.032504
     21          1           0       -1.422600   -1.644865   -2.404668
     22          1           0       -4.046281   -1.193057    1.158136
     23          1           0       -3.556880    0.329299    2.076256
     24          1           0       -4.562956    0.533146   -0.586797
     25          1           0       -3.191547    1.183616   -1.604302
     26          1           0        0.097737   -3.327489   -1.005601
     27          1           0        3.940095    1.655530    0.782326
     28          1           0       -1.886696   -1.914849    1.669148
     29          1           0       -4.216138    2.773050   -0.252349
     30          1           0        1.261942    3.653566   -0.460778
     31          1           0        2.578877    3.666712    0.571295
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6069022      0.2694757      0.2235719
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0329378824 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144065003600     A.U. after    9 cycles
             Convg  =    0.7947D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000011242    0.000001354    0.000022946
      2        8          -0.000017851   -0.000008669    0.000002871
      3        8          -0.000000447    0.000001649   -0.000003225
      4        8           0.000006145   -0.000000806   -0.000004097
      5        7          -0.000005059   -0.000005745    0.000018782
      6        7          -0.000004097    0.000004030   -0.000007325
      7        7           0.000006547    0.000008133    0.000004615
      8        7           0.000005302    0.000004315   -0.000004642
      9        7          -0.000002044    0.000006187   -0.000002829
     10        6           0.000012399   -0.000006453   -0.000021885
     11        6           0.000003937    0.000017116   -0.000024006
     12        6          -0.000007333   -0.000000822   -0.000007046
     13        6           0.000001454   -0.000004124    0.000001668
     14        6           0.000025320    0.000006279    0.000008942
     15        6           0.000005039   -0.000013548   -0.000011261
     16        6           0.000005184   -0.000005812    0.000000170
     17        6          -0.000006127    0.000008423    0.000010397
     18        6          -0.000008178   -0.000003644   -0.000001065
     19        1          -0.000001285   -0.000001448    0.000005483
     20        1          -0.000002040    0.000002037    0.000002271
     21        1           0.000000702   -0.000006112    0.000000045
     22        1           0.000010221    0.000004650    0.000004001
     23        1          -0.000009174    0.000004163   -0.000001943
     24        1          -0.000014509   -0.000001355    0.000000191
     25        1           0.000005324   -0.000001391    0.000000008
     26        1          -0.000001299   -0.000001002    0.000001140
     27        1          -0.000001492   -0.000003228    0.000003374
     28        1          -0.000001115    0.000004748    0.000003345
     29        1           0.000000940    0.000002477    0.000000522
     30        1           0.000004780   -0.000004568   -0.000001700
     31        1          -0.000000001   -0.000006837    0.000000254
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000025320 RMS     0.000007864

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000017462 RMS     0.000003697
 Search for a local minimum.
 Step number  55 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55
 DE= -8.07D-08 DEPred=-5.95D-08 R= 1.36D+00
 Trust test= 1.36D+00 RLast= 5.97D-03 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00021   0.00066   0.00096   0.00317   0.00355
     Eigenvalues ---    0.00381   0.00654   0.00756   0.01009   0.01234
     Eigenvalues ---    0.01525   0.01635   0.01930   0.02009   0.02245
     Eigenvalues ---    0.02355   0.02438   0.02728   0.03220   0.03249
     Eigenvalues ---    0.03466   0.03711   0.03958   0.04421   0.04478
     Eigenvalues ---    0.04928   0.05531   0.06054   0.06487   0.07201
     Eigenvalues ---    0.07562   0.07836   0.08011   0.09350   0.11187
     Eigenvalues ---    0.11868   0.12511   0.14540   0.14676   0.15285
     Eigenvalues ---    0.15978   0.16037   0.16360   0.17381   0.18573
     Eigenvalues ---    0.20976   0.22584   0.24202   0.24489   0.24522
     Eigenvalues ---    0.24995   0.25129   0.25514   0.25727   0.26547
     Eigenvalues ---    0.29097   0.30194   0.31182   0.32015   0.34002
     Eigenvalues ---    0.34279   0.34981   0.35030   0.35855   0.36763
     Eigenvalues ---    0.38226   0.40616   0.42827   0.43258   0.43770
     Eigenvalues ---    0.44954   0.45296   0.46224   0.46706   0.48758
     Eigenvalues ---    0.49343   0.51088   0.52203   0.53039   0.53404
     Eigenvalues ---    0.54650   0.56465   0.57622   0.61723   0.67543
     Eigenvalues ---    0.87213   0.980841000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    55   54   53   52   51
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.23479     -0.09385     -0.30557      0.11551      0.04912
 Iteration  1 RMS(Cart)=  0.00042223 RMS(Int)=  0.00000012
 Iteration  2 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000010
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70508   0.00001  -0.00004   0.00002  -0.00002   2.70506
    R2        2.68833   0.00001   0.00003  -0.00001   0.00002   2.68835
    R3        2.66327   0.00002   0.00001   0.00001   0.00002   2.66330
    R4        1.82530   0.00000   0.00000   0.00001   0.00001   1.82531
    R5        2.67814   0.00000  -0.00001   0.00000  -0.00001   2.67814
    R6        1.82251   0.00000   0.00000   0.00000   0.00000   1.82251
    R7        2.34061  -0.00001   0.00000   0.00000  -0.00001   2.34060
    R8        2.71470   0.00001   0.00001   0.00000   0.00002   2.71472
    R9        2.64875   0.00000  -0.00001   0.00000  -0.00001   2.64875
   R10        2.68579   0.00000  -0.00001  -0.00001  -0.00002   2.68577
   R11        2.64210   0.00000  -0.00001   0.00000  -0.00001   2.64209
   R12        2.53726   0.00000   0.00000   0.00000   0.00000   2.53727
   R13        2.61137   0.00000  -0.00002   0.00000  -0.00001   2.61136
   R14        2.56408   0.00001   0.00002   0.00000   0.00002   2.56410
   R15        2.68982   0.00001   0.00001   0.00000   0.00001   2.68983
   R16        2.66110   0.00000  -0.00001   0.00000  -0.00001   2.66109
   R17        1.88423   0.00000   0.00000   0.00000   0.00000   1.88423
   R18        2.66914   0.00001  -0.00003   0.00002  -0.00001   2.66912
   R19        1.88561   0.00001   0.00000   0.00001   0.00000   1.88562
   R20        1.88155   0.00001   0.00000   0.00001   0.00000   1.88156
   R21        2.89526   0.00001   0.00005   0.00000   0.00004   2.89531
   R22        2.89548   0.00001  -0.00002   0.00001  -0.00001   2.89547
   R23        2.12287   0.00000   0.00001   0.00000   0.00001   2.12289
   R24        2.12902   0.00000  -0.00002   0.00001  -0.00001   2.12901
   R25        2.13733  -0.00001  -0.00001  -0.00001  -0.00002   2.13731
   R26        2.72124   0.00000   0.00002  -0.00001   0.00001   2.72125
   R27        2.73677  -0.00001  -0.00001   0.00000  -0.00001   2.73675
   R28        2.12071   0.00000  -0.00001   0.00002   0.00000   2.12071
   R29        2.12253  -0.00001   0.00001  -0.00002  -0.00001   2.12252
   R30        5.01885   0.00000  -0.00021   0.00032   0.00011   5.01896
   R31        5.33423   0.00001  -0.00001   0.00005   0.00004   5.33427
   R32        2.12064  -0.00001  -0.00002   0.00000  -0.00002   2.12062
   R33        2.12221   0.00000   0.00000   0.00000   0.00000   2.12221
   R34        2.07041   0.00000   0.00000   0.00000   0.00000   2.07041
    A1        2.01409   0.00002   0.00002   0.00001   0.00004   2.01413
    A2        1.86941   0.00000   0.00001   0.00000   0.00001   1.86942
    A3        1.85869   0.00000  -0.00001  -0.00002  -0.00003   1.85866
    A4        2.22682   0.00000   0.00000   0.00000   0.00000   2.22682
    A5        2.21123   0.00000   0.00002   0.00000   0.00003   2.21126
    A6        1.84198   0.00000   0.00001   0.00000   0.00001   1.84200
    A7        1.83177   0.00000   0.00000   0.00000   0.00000   1.83177
    A8        1.99573   0.00000   0.00000   0.00000   0.00000   1.99572
    A9        2.14381   0.00000   0.00002   0.00000   0.00002   2.14383
   A10        2.04014   0.00000  -0.00002   0.00000  -0.00002   2.04012
   A11        2.09621   0.00000   0.00002   0.00000   0.00002   2.09622
   A12        2.00298   0.00000   0.00004  -0.00002   0.00002   2.00300
   A13        2.01832   0.00000   0.00005  -0.00002   0.00003   2.01835
   A14        1.99213   0.00000   0.00003  -0.00004  -0.00001   1.99212
   A15        1.85067  -0.00001   0.00001  -0.00008  -0.00007   1.85061
   A16        1.89825   0.00001   0.00007   0.00005   0.00012   1.89838
   A17        1.94001   0.00000   0.00002  -0.00003  -0.00001   1.94000
   A18        1.92997   0.00000  -0.00004   0.00005   0.00001   1.92998
   A19        1.91974   0.00000  -0.00005  -0.00002  -0.00007   1.91968
   A20        1.92399   0.00000  -0.00001   0.00002   0.00001   1.92400
   A21        1.97641   0.00000  -0.00005   0.00001  -0.00004   1.97637
   A22        1.93821   0.00000  -0.00001   0.00003   0.00003   1.93824
   A23        1.80205   0.00000   0.00001  -0.00002  -0.00002   1.80203
   A24        1.90304   0.00000   0.00000   0.00000   0.00000   1.90304
   A25        1.89186   0.00000   0.00004  -0.00002   0.00002   1.89188
   A26        1.95087   0.00000   0.00001   0.00000   0.00001   1.95088
   A27        2.24877   0.00000   0.00000   0.00000  -0.00001   2.24876
   A28        1.84595   0.00000  -0.00001   0.00000  -0.00001   1.84594
   A29        2.18840   0.00000   0.00002   0.00000   0.00002   2.18842
   A30        1.92723   0.00000   0.00000   0.00000   0.00000   1.92723
   A31        2.27678   0.00000   0.00001   0.00000   0.00001   2.27678
   A32        2.07917   0.00000  -0.00001   0.00000  -0.00001   2.07916
   A33        1.94773   0.00000  -0.00004  -0.00002  -0.00006   1.94768
   A34        1.92805   0.00000   0.00002   0.00002   0.00004   1.92810
   A35        1.84043   0.00000   0.00004  -0.00004   0.00000   1.84043
   A36        2.86830   0.00000   0.00005  -0.00018  -0.00014   2.86816
   A37        1.91889   0.00000   0.00005   0.00002   0.00007   1.91896
   A38        1.90032   0.00000  -0.00008  -0.00001  -0.00009   1.90024
   A39        0.97103   0.00000   0.00006  -0.00010  -0.00004   0.97099
   A40        1.92698   0.00000   0.00000   0.00002   0.00002   1.92700
   A41        1.22482   0.00000   0.00002  -0.00005  -0.00002   1.22479
   A42        1.54237   0.00000  -0.00011   0.00022   0.00011   1.54248
   A43        1.86392   0.00000  -0.00001   0.00002   0.00001   1.86393
   A44        1.92453   0.00000   0.00013  -0.00023  -0.00010   1.92444
   A45        1.92840   0.00000   0.00000   0.00002   0.00003   1.92843
   A46        1.92202   0.00000   0.00000  -0.00004  -0.00004   1.92198
   A47        0.87633   0.00000   0.00004   0.00000   0.00004   0.87636
   A48        1.92736   0.00000   0.00002  -0.00002   0.00000   1.92735
   A49        1.92051   0.00000   0.00003   0.00002   0.00006   1.92056
   A50        1.08898   0.00000  -0.00006   0.00007   0.00001   1.08898
   A51        2.42509   0.00000  -0.00011   0.00026   0.00015   2.42524
   A52        1.90160   0.00000  -0.00004  -0.00001  -0.00005   1.90155
   A53        1.97739   0.00000  -0.00001   0.00000   0.00000   1.97739
   A54        2.11151   0.00000   0.00001   0.00001   0.00002   2.11153
   A55        2.19422   0.00000  -0.00001  -0.00001  -0.00001   2.19421
   A56        2.05102   0.00000  -0.00001   0.00000  -0.00001   2.05101
   A57        2.24535   0.00000   0.00002   0.00000   0.00002   2.24537
   A58        1.98681   0.00000   0.00000   0.00000  -0.00001   1.98680
   A59        2.17160  -0.00001  -0.00001   0.00000  -0.00002   2.17159
   A60        2.06279   0.00000  -0.00001   0.00000  -0.00001   2.06278
   A61        2.04782   0.00000   0.00003   0.00000   0.00002   2.04785
   A62        1.09855   0.00000  -0.00001   0.00002   0.00000   1.09855
   A63        1.23441   0.00001   0.00007  -0.00010  -0.00003   1.23438
    D1       -2.68777   0.00000  -0.00026  -0.00015  -0.00041  -2.68818
    D2        1.51953   0.00000  -0.00026  -0.00019  -0.00045   1.51907
    D3       -0.60181  -0.00001  -0.00031  -0.00024  -0.00054  -0.60235
    D4        1.47154   0.00000  -0.00004   0.00010   0.00006   1.47160
    D5       -0.67640   0.00000   0.00000   0.00007   0.00007  -0.67634
    D6       -2.76966   0.00000  -0.00001   0.00006   0.00005  -2.76961
    D7       -1.03032   0.00000  -0.00008  -0.00019  -0.00027  -1.03059
    D8        1.11014   0.00000  -0.00002  -0.00016  -0.00019   1.10995
    D9       -3.09095   0.00000   0.00001  -0.00015  -0.00014  -3.09109
   D10       -0.45120  -0.00001  -0.00020   0.00000  -0.00020  -0.45141
   D11       -3.09497   0.00000   0.00003   0.00053   0.00056  -3.09441
   D12       -2.16913   0.00000   0.00008   0.00051   0.00059  -2.16854
   D13       -0.99826   0.00000   0.00005   0.00053   0.00058  -0.99768
   D14        1.10332   0.00000   0.00000   0.00051   0.00051   1.10382
   D15       -1.74268   0.00000  -0.00027   0.00008  -0.00020  -1.74287
   D16        0.42456   0.00000  -0.00032   0.00013  -0.00019   0.42437
   D17        2.55199   0.00000  -0.00028   0.00011  -0.00016   2.55183
   D18        1.30115   0.00000   0.00030   0.00012   0.00042   1.30157
   D19       -2.81480   0.00000   0.00025   0.00017   0.00043  -2.81437
   D20       -0.68737   0.00000   0.00029   0.00016   0.00045  -0.68692
   D21       -0.06692   0.00000   0.00049   0.00007   0.00055  -0.06637
   D22        3.08678   0.00000   0.00040   0.00007   0.00046   3.08724
   D23       -3.12719   0.00000   0.00001   0.00003   0.00004  -3.12715
   D24        0.02651   0.00000  -0.00008   0.00003  -0.00005   0.02646
   D25       -3.09024   0.00000  -0.00040  -0.00010  -0.00050  -3.09073
   D26        0.06287   0.00000  -0.00047  -0.00002  -0.00049   0.06237
   D27       -0.02902   0.00000   0.00007  -0.00006   0.00001  -0.02901
   D28        3.12409   0.00000   0.00000   0.00002   0.00001   3.12410
   D29        0.00008   0.00000  -0.00002  -0.00005  -0.00007   0.00001
   D30       -3.13639   0.00000  -0.00010  -0.00002  -0.00012  -3.13651
   D31        0.01789   0.00000  -0.00003   0.00007   0.00003   0.01792
   D32       -3.13586   0.00000   0.00005  -0.00001   0.00003  -3.13583
   D33       -3.10432   0.00000  -0.00016   0.00000  -0.00016  -3.10448
   D34        0.02298   0.00000  -0.00005   0.00000  -0.00005   0.02292
   D35       -0.04064   0.00000   0.00006   0.00001   0.00006  -0.04058
   D36        3.05222   0.00000   0.00003   0.00000   0.00003   3.05225
   D37        3.11574   0.00000   0.00006   0.00000   0.00006   3.11580
   D38       -0.02958   0.00000   0.00004  -0.00001   0.00003  -0.02955
   D39        0.05773   0.00000  -0.00024   0.00003  -0.00022   0.05751
   D40       -3.08759   0.00000  -0.00026   0.00002  -0.00024  -3.08784
   D41        0.04735   0.00000  -0.00006   0.00000  -0.00006   0.04730
   D42       -3.04589   0.00000  -0.00003   0.00000  -0.00003  -3.04592
   D43        3.10277   0.00000   0.00026  -0.00003   0.00023   3.10300
   D44        0.00953   0.00000   0.00028  -0.00002   0.00025   0.00978
   D45        0.18525   0.00000   0.00023   0.00000   0.00023   0.18548
   D46       -3.00159   0.00000   0.00021  -0.00001   0.00020  -3.00139
   D47        2.56129   0.00000   0.00037  -0.00011   0.00026   2.56155
   D48       -0.62555   0.00000   0.00035  -0.00011   0.00024  -0.62531
   D49        1.24595  -0.00001  -0.00008  -0.00011  -0.00019   1.24576
   D50       -0.89975  -0.00001  -0.00012  -0.00013  -0.00026  -0.90000
   D51       -3.01288  -0.00001  -0.00011  -0.00017  -0.00027  -3.01315
   D52       -1.71573  -0.00001  -0.00015   0.00008  -0.00008  -1.71580
   D53       -2.98237   0.00000  -0.00001  -0.00006  -0.00007  -2.98245
   D54        1.15511   0.00000  -0.00005  -0.00009  -0.00014   1.15497
   D55       -0.95802   0.00000  -0.00003  -0.00012  -0.00016  -0.95817
   D56        0.33914   0.00000  -0.00008   0.00012   0.00004   0.33917
   D57       -0.85324   0.00000  -0.00008  -0.00001  -0.00010  -0.85334
   D58       -2.99894   0.00000  -0.00012  -0.00004  -0.00016  -2.99911
   D59        1.17111   0.00000  -0.00011  -0.00007  -0.00018   1.17093
   D60        2.46826   0.00000  -0.00015   0.00017   0.00002   2.46828
   D61       -2.92671   0.00000   0.00025  -0.00033  -0.00007  -2.92679
   D62        1.56434   0.00000   0.00008  -0.00001   0.00006   1.56441
   D63        1.25909   0.00000   0.00025  -0.00036  -0.00011   1.25897
   D64       -0.84084   0.00000   0.00027  -0.00035  -0.00008  -0.84092
   D65        1.33101   0.00000   0.00022  -0.00029  -0.00007   1.33094
   D66       -0.46112   0.00000   0.00004   0.00002   0.00006  -0.46106
   D67       -0.76638   0.00000   0.00021  -0.00032  -0.00011  -0.76649
   D68       -2.86630   0.00000   0.00024  -0.00031  -0.00008  -2.86638
   D69       -0.79562   0.00000   0.00031  -0.00032   0.00000  -0.79563
   D70       -2.58775   0.00000   0.00014   0.00000   0.00013  -2.58762
   D71       -2.89301   0.00000   0.00031  -0.00035  -0.00004  -2.89305
   D72        1.29025   0.00000   0.00033  -0.00034  -0.00001   1.29024
   D73       -0.01744   0.00000   0.00006   0.00001   0.00007  -0.01736
   D74        3.11969   0.00000   0.00013  -0.00001   0.00012   3.11981
   D75        3.13572   0.00000  -0.00002   0.00001  -0.00001   3.13571
   D76       -0.01033   0.00000   0.00005  -0.00001   0.00004  -0.01030
   D77        0.00251   0.00000   0.00003  -0.00002   0.00001   0.00252
   D78       -3.13484   0.00000   0.00005  -0.00001   0.00003  -3.13481
   D79       -3.13358   0.00000  -0.00006   0.00001  -0.00005  -3.13364
   D80        0.01224   0.00000  -0.00004   0.00002  -0.00002   0.01222
   D81       -2.70646   0.00000   0.00000   0.00004   0.00004  -2.70643
   D82       -0.54923   0.00000   0.00000   0.00004   0.00005  -0.54919
   D83        1.54782   0.00000  -0.00006   0.00006   0.00000   1.54782
   D84        0.14415   0.00000   0.00005  -0.00016  -0.00011   0.14404
   D85       -1.13154   0.00000   0.00029  -0.00047  -0.00019  -1.13173
   D86       -0.46731   0.00000   0.00012  -0.00019  -0.00006  -0.46737
   D87       -2.79373   0.00000   0.00012  -0.00039  -0.00026  -2.79400
   D88        1.52771   0.00000   0.00009  -0.00033  -0.00024   1.52747
   D89       -0.97156   0.00000   0.00007  -0.00028  -0.00021  -0.97177
   D90        0.69267   0.00000  -0.00003  -0.00007  -0.00010   0.69257
   D91       -2.77235   0.00000   0.00015  -0.00043  -0.00028  -2.77264
   D92        1.98238   0.00000   0.00022  -0.00034  -0.00012   1.98227
   D93       -1.65019   0.00000  -0.00008   0.00009   0.00002  -1.65018
   D94        0.40802   0.00000  -0.00008   0.00013   0.00005   0.40807
   D95        0.14437   0.00000   0.00006  -0.00016  -0.00011   0.14427
   D96        2.51924   0.00000  -0.00005   0.00013   0.00008   2.51932
         Item               Value     Threshold  Converged?
 Maximum Force            0.000017     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.002108     0.001800     NO 
 RMS     Displacement     0.000422     0.001200     YES
 Predicted change in Energy=-1.494101D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397209    1.351432    0.271629
      2          8           0        2.558535   -0.404429    2.580972
      3          8           0        3.983056   -1.545638   -1.189206
      4          8           0       -4.000158   -0.613842    1.381357
      5          7           0        0.020175    1.401558    0.053881
      6          7           0       -1.765323    1.574507    1.507889
      7          7           0       -0.636479   -0.730048   -1.098925
      8          7           0       -2.760808   -1.601457   -0.255011
      9          7           0       -1.612087   -2.656087   -2.091506
     10          6           0        2.818409   -0.014381    0.192796
     11          6           0        1.289235    1.696798   -0.551139
     12          6           0       -0.804369    0.293793   -0.186165
     13          6           0       -1.915611    0.429630    0.719569
     14          6           0        3.495688   -0.326241    1.531250
     15          6           0        3.815773   -0.156863   -0.961609
     16          6           0       -0.608010    2.123128    1.104915
     17          6           0       -2.970934   -0.561841    0.694253
     18          6           0       -1.645709   -1.636855   -1.114256
     19          1           0        1.942598   -0.700333    0.036552
     20          1           0        1.349652    1.178710   -1.549745
     21          1           0        1.382950    2.819186   -0.654381
     22          1           0        4.273760    0.450388    1.756766
     23          1           0        3.964773   -1.345091    1.472440
     24          1           0        4.796350    0.318093   -0.692939
     25          1           0        3.410548    0.339700   -1.883784
     26          1           0       -0.159951    3.038575    1.506868
     27          1           0       -3.482746   -2.283399   -0.344187
     28          1           0        2.106711    0.448274    2.622645
     29          1           0        4.643488   -1.631172   -1.886802
     30          1           0       -0.753159   -2.724469   -2.594719
     31          1           0       -1.991465   -3.533326   -1.812406
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.905536   0.000000
     3  O    3.611366   4.188778   0.000000
     4  O    6.783811   6.670786   8.438468   0.000000
     5  N    2.387512   4.011365   5.092706   4.689041   0.000000
     6  N    4.347962   4.874776   7.074849   3.130394   2.309124
     7  N    3.926097   4.884239   4.691849   4.180866   2.510758
     8  N    5.966744   6.145818   6.808490   2.277953   4.104556
     9  N    6.141585   6.655532   5.775195   4.683420   4.871494
    10  C    1.431457   2.433733   2.368772   6.947293   3.139155
    11  C    1.422614   3.979497   4.263472   6.086975   1.436568
    12  C    3.402686   4.410633   5.225805   3.673417   1.401656
    13  C    4.432920   4.917159   6.506871   2.423248   2.266066
    14  C    2.368098   1.409356   3.020818   7.502859   4.152962
    15  C    2.410011   3.767203   1.417208   8.172338   4.226874
    16  C    3.212666   4.312110   6.308781   4.367390   1.421250
    17  C    5.714559   5.844614   7.271400   1.238594   3.634797
    18  C    5.214951   5.731426   5.630003   3.580233   3.656729
    19  H    2.114632   2.634580   2.525964   6.093630   2.848500
    20  H    2.108224   4.585908   3.806163   6.358071   2.094943
    21  H    2.010104   4.716058   5.108647   6.701325   2.090085
    22  H    2.557138   2.086151   3.570347   8.350523   4.679479
    23  H    3.342221   2.022670   2.669253   7.998947   5.011611
    24  H    2.784611   4.030924   2.093136   9.085690   4.954138
    25  H    2.587714   4.605833   2.089187   8.154075   4.046816
    26  H    3.303231   4.516430   6.741538   5.301235   2.196233
    27  H    6.940107   6.970233   7.549606   2.456143   5.099786
    28  H    2.535224   0.965911   4.693247   6.321608   3.443970
    29  H    4.312832   5.080642   0.964430   9.296689   5.859925
    30  H    5.895230   6.567928   5.079060   5.550399   4.963591
    31  H    6.889450   7.056505   6.327257   4.770572   5.646486
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657970   0.000000
     8  N    3.766371   2.446286   0.000000
     9  N    5.556712   2.376269   2.409257   0.000000
    10  C    5.026393   3.757257   5.817818   5.641449   0.000000
    11  C    3.685766   3.146112   5.231541   5.453256   2.412456
    12  C    2.330983   1.381871   2.724769   3.603404   3.655558
    13  C    1.398134   2.507579   2.406133   4.185202   4.783887
    14  C    5.593892   4.914844   6.630283   6.681461   1.532130
    15  C    6.343871   4.491097   6.770344   6.081485   1.532217
    16  C    1.342664   3.605321   4.511815   5.836624   4.140200
    17  C    2.584470   2.948468   1.423396   3.740693   5.836752
    18  C    4.147625   1.356864   1.408190   1.412438   4.926374
    19  H    4.592211   2.818125   4.797818   4.581418   1.123383
    20  H    4.382790   2.791292   5.128503   4.875559   2.572385
    21  H    4.016996   4.107648   6.072257   6.404232   3.287454
    22  H    6.147854   5.801625   7.598846   7.687820   2.186334
    23  H    6.431120   5.306762   6.948615   6.746984   2.173115
    24  H    7.034044   5.547888   7.809423   7.202070   2.192559
    25  H    6.310138   4.258966   6.671328   5.851901   2.188193
    26  H    2.172721   4.606491   5.603443   6.891021   4.462953
    27  H    4.611200   3.329228   0.997091   2.586771   6.718731
    28  H    4.183745   4.771123   6.014569   6.759418   2.573855
    29  H    7.929259   5.413947   7.582033   6.342284   3.204630
    30  H    6.028023   2.495742   3.281165   0.997826   5.279292
    31  H    6.096348   3.194277   2.597978   0.995677   6.287981
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546528   0.000000
    13  C    3.673070   1.440022   0.000000
    14  C    3.646569   4.671665   5.523796   0.000000
    15  C    3.160370   4.706391   6.001591   2.519026   0.000000
    16  C    2.554175   2.247646   2.173994   4.798073   5.388761
    17  C    4.980110   2.490232   1.448228   6.524821   6.997520
    18  C    4.477079   2.301436   2.775990   5.928776   5.660518
    19  H    2.553135   2.929797   4.077879   2.187729   2.190998
    20  H    1.126622   2.698561   4.046337   4.045106   2.865557
    21  H    1.131016   3.373603   4.298630   4.374284   3.856149
    22  H    3.973330   5.439384   6.275709   1.122232   2.822777
    23  H    4.528407   5.308637   6.188325   1.123190   2.712689
    24  H    3.771047   5.623652   6.859886   2.655919   1.122184
    25  H    2.849145   4.544176   5.929039   3.480400   1.123027
    26  H    2.852350   3.288688   3.241725   4.968529   5.666621
    27  H    6.217442   3.720294   3.308778   7.486406   7.627040
    28  H    3.507133   4.048168   4.449845   1.928801   4.016711
    29  H    4.910233   6.023022   7.352676   3.834497   1.927350
    30  H    5.281590   3.861821   4.720608   6.389666   5.489517
    31  H    6.301427   4.324430   4.703368   7.181524   6.771143
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600155   0.000000
    18  C    4.487651   2.486480   0.000000
    19  H    3.952079   4.959289   3.882960   0.000000
    20  H    3.430974   5.170349   4.133914   2.529570   0.000000
    21  H    2.746551   5.675074   5.407454   3.630097   1.869209
    22  H    5.201408   7.391829   6.902135   3.117309   4.473687
    23  H    5.750997   7.023040   6.184952   2.562554   4.726736
    24  H    5.974742   7.939099   6.745329   3.116609   3.654382
    25  H    5.316178   6.941352   5.483126   2.631394   2.250070
    26  H    1.095612   4.639501   5.562141   4.534531   3.883411
    27  H    5.457241   2.074625   2.094213   5.664398   6.065611
    28  H    3.532470   5.524627   5.691471   2.834450   4.302965
    29  H    7.115010   8.110779   6.336470   3.443916   4.342626
    30  H    6.099801   4.518055   2.042381   4.276426   4.555063
    31  H    6.513078   4.009043   2.050259   5.188578   5.782330
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.447653   0.000000
    23  H    5.341384   1.843926   0.000000
    24  H    4.231814   2.508317   2.854220   0.000000
    25  H    3.430807   3.743126   3.796041   1.827301   0.000000
    26  H    2.664521   5.139937   6.019224   6.066720   5.615061
    27  H    7.057448   8.488285   7.723088   8.685207   7.534487
    28  H    4.109009   2.333636   2.826929   4.271324   4.692514
    29  H    5.652933   4.212502   3.439041   2.290919   2.324755
    30  H    6.249799   7.367840   6.379918   6.608404   5.218335
    31  H    7.285746   8.237840   7.145303   7.884229   6.647343
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541466   0.000000
    28  H    3.618338   6.892470   0.000000
    29  H    7.509764   8.297031   5.576239   0.000000
    30  H    7.098422   3.565120   6.742851   5.551598   0.000000
    31  H    7.586957   2.437602   7.233108   6.902631   1.673219
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278004   -1.055551   -0.683676
      2          8           0       -2.250634   -1.207663    2.217746
      3          8           0       -3.565070    2.206755    0.178171
      4          8           0        4.290677   -0.766755    0.986393
      5          7           0        0.080661   -1.131858   -1.045743
      6          7           0        1.844517   -2.339342   -0.172332
      7          7           0        0.947318    1.181407   -0.596723
      8          7           0        3.152636    1.135320    0.460993
      9          7           0        2.110856    3.210978   -0.179985
     10          6           0       -2.557802    0.062853    0.164824
     11          6           0       -1.214140   -0.868147   -1.609368
     12          6           0        1.013136   -0.198678   -0.572135
     13          6           0        2.108032   -0.972080   -0.046097
     14          6           0       -3.194743   -0.516419    1.432172
     15          6           0       -3.539656    0.993751   -0.554260
     16          6           0        0.635746   -2.407030   -0.752881
     17          6           0        3.258994   -0.283552    0.500326
     18          6           0        2.043818    1.802752   -0.094034
     19          1           0       -1.617098    0.618069    0.427119
     20          1           0       -1.225018    0.175956   -2.032460
     21          1           0       -1.422374   -1.645224   -2.404345
     22          1           0       -4.047224   -1.192623    1.157526
     23          1           0       -3.557535    0.329560    2.075800
     24          1           0       -4.562613    0.533608   -0.587798
     25          1           0       -3.190670    1.183909   -1.604611
     26          1           0        0.098024   -3.327649   -1.005235
     27          1           0        3.940110    1.655668    0.782418
     28          1           0       -1.888107   -1.915267    1.669244
     29          1           0       -4.215884    2.773213   -0.252749
     30          1           0        1.261550    3.653518   -0.460156
     31          1           0        2.578868    3.666739    0.571426
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6069119      0.2694580      0.2235485
 Standard basis: VSTO-6G (5D, 7F)
 There are    85 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
    85 basis functions,   510 primitive gaussians,    85 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       798.0236143549 Hartrees.
 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=    85 RedAO= F  NBF=    85
 NBsUse=    85 1.00D-04 NBFU=    85
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=914630.
 SCF Done:  E(RAM1) = -0.144065022844     A.U. after    8 cycles
             Convg  =    0.9117D-08             -V/T =  0.9994
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000007313    0.000005423    0.000004424
      2        8          -0.000004858   -0.000003525   -0.000001815
      3        8           0.000001135   -0.000000395   -0.000001863
      4        8           0.000001215   -0.000000094   -0.000000926
      5        7          -0.000000600   -0.000003549    0.000006175
      6        7           0.000001295    0.000000661    0.000001038
      7        7           0.000002416   -0.000000048    0.000001534
      8        7           0.000001603   -0.000001372    0.000001420
      9        7          -0.000001358   -0.000000385   -0.000003093
     10        6           0.000007375   -0.000009702   -0.000006553
     11        6           0.000006003    0.000003141   -0.000002879
     12        6          -0.000004225    0.000002897   -0.000000271
     13        6           0.000002096   -0.000002608   -0.000003040
     14        6           0.000010473   -0.000000226    0.000003920
     15        6          -0.000001843   -0.000001090   -0.000009390
     16        6          -0.000002278   -0.000000105   -0.000002716
     17        6          -0.000001710    0.000003655    0.000003835
     18        6          -0.000002779    0.000004682   -0.000000886
     19        1           0.000000102    0.000002932    0.000000914
     20        1          -0.000000356   -0.000000501    0.000001146
     21        1          -0.000000345    0.000000775   -0.000001604
     22        1           0.000002227    0.000002873    0.000002164
     23        1          -0.000004019    0.000001778    0.000003256
     24        1          -0.000007241    0.000000618    0.000005130
     25        1           0.000000278   -0.000000874    0.000001311
     26        1           0.000000016   -0.000000465    0.000000710
     27        1          -0.000001090   -0.000000121   -0.000000453
     28        1           0.000000655    0.000001867   -0.000000172
     29        1           0.000000232   -0.000001179   -0.000000868
     30        1           0.000002438   -0.000001698   -0.000001141
     31        1           0.000000455   -0.000003363    0.000000696
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000010473 RMS     0.000003260

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000008149 RMS     0.000001476
 Search for a local minimum.
 Step number  56 out of a maximum of  186
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56
 DE= -1.92D-08 DEPred=-1.49D-08 R= 1.29D+00
 Trust test= 1.29D+00 RLast= 2.28D-03 DXMaxT set to 2.12D+00
     Eigenvalues ---    0.00020   0.00067   0.00098   0.00316   0.00339
     Eigenvalues ---    0.00385   0.00613   0.00720   0.00968   0.01263
     Eigenvalues ---    0.01485   0.01633   0.01928   0.02011   0.02243
     Eigenvalues ---    0.02355   0.02436   0.02759   0.03223   0.03273
     Eigenvalues ---    0.03442   0.03710   0.03942   0.04293   0.04489
     Eigenvalues ---    0.04895   0.05519   0.06049   0.06427   0.07201
     Eigenvalues ---    0.07590   0.07849   0.08149   0.09233   0.11187
     Eigenvalues ---    0.11723   0.12545   0.14473   0.14573   0.15304
     Eigenvalues ---    0.15977   0.16035   0.16274   0.17446   0.18714
     Eigenvalues ---    0.20956   0.22611   0.24199   0.24478   0.24527
     Eigenvalues ---    0.24989   0.25133   0.25535   0.25686   0.26548
     Eigenvalues ---    0.29104   0.30219   0.31242   0.32061   0.34074
     Eigenvalues ---    0.34279   0.34989   0.35076   0.35855   0.36561
     Eigenvalues ---    0.38293   0.40592   0.42810   0.43377   0.43837
     Eigenvalues ---    0.44967   0.45294   0.46023   0.46736   0.49243
     Eigenvalues ---    0.49411   0.51114   0.52198   0.52953   0.53417
     Eigenvalues ---    0.54785   0.56556   0.57728   0.61500   0.66609
     Eigenvalues ---    0.87136   0.980731000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    56   55   54   53   52
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.20224     -0.12281     -0.19487      0.10979      0.00565
 Iteration  1 RMS(Cart)=  0.00017486 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.70506   0.00001   0.00000   0.00001   0.00001   2.70507
    R2        2.68835   0.00000   0.00000   0.00000   0.00000   2.68835
    R3        2.66330   0.00000   0.00000   0.00001   0.00001   2.66331
    R4        1.82531   0.00000   0.00000   0.00000   0.00000   1.82531
    R5        2.67814   0.00000   0.00000   0.00000   0.00000   2.67813
    R6        1.82251   0.00000   0.00000   0.00000   0.00000   1.82251
    R7        2.34060   0.00000   0.00000   0.00000   0.00000   2.34060
    R8        2.71472   0.00000   0.00000   0.00001   0.00001   2.71473
    R9        2.64875   0.00000   0.00000   0.00000   0.00000   2.64875
   R10        2.68577   0.00000  -0.00001   0.00000  -0.00001   2.68577
   R11        2.64209   0.00000   0.00000   0.00000   0.00000   2.64209
   R12        2.53727   0.00000   0.00000   0.00000   0.00000   2.53727
   R13        2.61136   0.00000   0.00000   0.00000   0.00000   2.61136
   R14        2.56410   0.00000   0.00001  -0.00001   0.00000   2.56410
   R15        2.68983   0.00000   0.00001   0.00000   0.00001   2.68984
   R16        2.66109   0.00000   0.00000   0.00000   0.00000   2.66109
   R17        1.88423   0.00000   0.00000   0.00000   0.00000   1.88423
   R18        2.66912   0.00001  -0.00001   0.00001   0.00000   2.66913
   R19        1.88562   0.00000   0.00000   0.00001   0.00000   1.88562
   R20        1.88156   0.00000   0.00000   0.00001   0.00001   1.88156
   R21        2.89531   0.00000   0.00001   0.00001   0.00003   2.89533
   R22        2.89547   0.00000  -0.00001  -0.00001  -0.00002   2.89545
   R23        2.12289   0.00000   0.00000   0.00000   0.00000   2.12288
   R24        2.12901   0.00000   0.00000   0.00000  -0.00001   2.12900
   R25        2.13731   0.00000  -0.00001   0.00001   0.00000   2.13731
   R26        2.72125   0.00000   0.00000   0.00000   0.00000   2.72125
   R27        2.73675   0.00000  -0.00001   0.00000  -0.00001   2.73675
   R28        2.12071   0.00000   0.00000   0.00000   0.00000   2.12071
   R29        2.12252   0.00000  -0.00001   0.00000  -0.00001   2.12251
   R30        5.01896   0.00000   0.00011   0.00000   0.00011   5.01907
   R31        5.33427   0.00000  -0.00005   0.00019   0.00014   5.33441
   R32        2.12062   0.00000   0.00000  -0.00001  -0.00001   2.12061
   R33        2.12221   0.00000   0.00000   0.00000   0.00000   2.12221
   R34        2.07041   0.00000   0.00000   0.00000   0.00000   2.07041
    A1        2.01413   0.00000   0.00001   0.00000   0.00001   2.01414
    A2        1.86942   0.00000  -0.00002   0.00001  -0.00001   1.86941
    A3        1.85866   0.00000   0.00000   0.00001   0.00001   1.85866
    A4        2.22682   0.00000   0.00000   0.00000   0.00000   2.22682
    A5        2.21126   0.00000   0.00001   0.00000   0.00001   2.21127
    A6        1.84200   0.00000   0.00000   0.00000   0.00000   1.84200
    A7        1.83177   0.00000   0.00000   0.00000   0.00000   1.83177
    A8        1.99572   0.00000   0.00000   0.00000   0.00000   1.99572
    A9        2.14383   0.00000   0.00001   0.00000   0.00000   2.14384
   A10        2.04012   0.00000  -0.00001   0.00000  -0.00001   2.04012
   A11        2.09622   0.00000   0.00001   0.00000   0.00000   2.09622
   A12        2.00300   0.00000   0.00002  -0.00002   0.00000   2.00299
   A13        2.01835   0.00000   0.00003  -0.00003   0.00000   2.01835
   A14        1.99212   0.00000   0.00001  -0.00003  -0.00001   1.99211
   A15        1.85061   0.00000  -0.00002  -0.00001  -0.00004   1.85057
   A16        1.89838   0.00000   0.00002   0.00000   0.00002   1.89840
   A17        1.94000   0.00000  -0.00001  -0.00002  -0.00002   1.93998
   A18        1.92998   0.00000   0.00002   0.00003   0.00005   1.93003
   A19        1.91968   0.00000  -0.00002   0.00000  -0.00002   1.91966
   A20        1.92400   0.00000   0.00001   0.00000   0.00001   1.92401
   A21        1.97637   0.00000  -0.00001  -0.00001  -0.00002   1.97636
   A22        1.93824   0.00000   0.00001  -0.00001   0.00000   1.93823
   A23        1.80203   0.00000   0.00000   0.00002   0.00002   1.80205
   A24        1.90304   0.00000   0.00000  -0.00001  -0.00001   1.90303
   A25        1.89188   0.00000   0.00000   0.00001   0.00001   1.89189
   A26        1.95088   0.00000   0.00000   0.00000   0.00000   1.95088
   A27        2.24876   0.00000   0.00000   0.00000   0.00000   2.24876
   A28        1.84594   0.00000   0.00000   0.00000   0.00000   1.84594
   A29        2.18842   0.00000   0.00001   0.00000   0.00000   2.18842
   A30        1.92723   0.00000   0.00000   0.00000   0.00000   1.92723
   A31        2.27678   0.00000   0.00000   0.00000   0.00000   2.27678
   A32        2.07916   0.00000   0.00000   0.00000   0.00000   2.07917
   A33        1.94768   0.00000  -0.00003  -0.00004  -0.00006   1.94761
   A34        1.92810   0.00000   0.00000   0.00001   0.00001   1.92811
   A35        1.84043   0.00000   0.00000  -0.00001  -0.00001   1.84043
   A36        2.86816   0.00000  -0.00015   0.00002  -0.00013   2.86803
   A37        1.91896   0.00000   0.00001   0.00001   0.00002   1.91898
   A38        1.90024   0.00000  -0.00001   0.00001   0.00000   1.90024
   A39        0.97099   0.00000  -0.00004  -0.00002  -0.00006   0.97093
   A40        1.92700   0.00000   0.00002   0.00001   0.00003   1.92703
   A41        1.22479   0.00000  -0.00007   0.00009   0.00002   1.22481
   A42        1.54248   0.00000   0.00017  -0.00006   0.00011   1.54259
   A43        1.86393   0.00000   0.00001   0.00001   0.00002   1.86395
   A44        1.92444   0.00000  -0.00011   0.00005  -0.00006   1.92437
   A45        1.92843   0.00000   0.00001   0.00001   0.00002   1.92845
   A46        1.92198   0.00000   0.00001  -0.00001   0.00000   1.92199
   A47        0.87636   0.00000   0.00003  -0.00005  -0.00002   0.87634
   A48        1.92735   0.00000  -0.00002  -0.00003  -0.00004   1.92731
   A49        1.92056   0.00000   0.00001   0.00000   0.00001   1.92057
   A50        1.08898   0.00000   0.00000   0.00001   0.00001   1.08899
   A51        2.42524   0.00000   0.00011  -0.00005   0.00006   2.42529
   A52        1.90155   0.00000  -0.00002   0.00001  -0.00001   1.90154
   A53        1.97739   0.00000   0.00000   0.00000   0.00000   1.97739
   A54        2.11153   0.00000   0.00001   0.00000   0.00001   2.11154
   A55        2.19421   0.00000  -0.00001   0.00000  -0.00001   2.19420
   A56        2.05101   0.00000  -0.00001   0.00000   0.00000   2.05100
   A57        2.24537   0.00000   0.00001   0.00000   0.00001   2.24538
   A58        1.98680   0.00000   0.00000   0.00000   0.00000   1.98680
   A59        2.17159   0.00000  -0.00001   0.00000   0.00000   2.17158
   A60        2.06278   0.00000  -0.00001   0.00001   0.00000   2.06278
   A61        2.04785   0.00000   0.00001  -0.00001   0.00001   2.04786
   A62        1.09855   0.00000   0.00004  -0.00006  -0.00002   1.09854
   A63        1.23438   0.00000  -0.00003   0.00003   0.00000   1.23438
    D1       -2.68818   0.00000  -0.00012  -0.00007  -0.00019  -2.68838
    D2        1.51907   0.00000  -0.00015  -0.00009  -0.00024   1.51883
    D3       -0.60235   0.00000  -0.00017  -0.00008  -0.00025  -0.60260
    D4        1.47160   0.00000   0.00000   0.00003   0.00003   1.47163
    D5       -0.67634   0.00000   0.00000   0.00005   0.00006  -0.67628
    D6       -2.76961   0.00000   0.00000   0.00005   0.00005  -2.76956
    D7       -1.03059   0.00000  -0.00006  -0.00009  -0.00015  -1.03074
    D8        1.10995   0.00000  -0.00006  -0.00010  -0.00015   1.10980
    D9       -3.09109   0.00000  -0.00003  -0.00009  -0.00011  -3.09120
   D10       -0.45141   0.00000   0.00027  -0.00050  -0.00023  -0.45164
   D11       -3.09441   0.00000  -0.00019   0.00012  -0.00007  -3.09448
   D12       -2.16854   0.00000  -0.00017   0.00007  -0.00010  -2.16863
   D13       -0.99768   0.00000  -0.00020   0.00010  -0.00010  -0.99778
   D14        1.10382   0.00000  -0.00021   0.00011  -0.00010   1.10373
   D15       -1.74287   0.00000  -0.00007  -0.00001  -0.00008  -1.74295
   D16        0.42437   0.00000  -0.00007  -0.00003  -0.00010   0.42428
   D17        2.55183   0.00000  -0.00007  -0.00003  -0.00010   2.55173
   D18        1.30157   0.00000   0.00012  -0.00002   0.00009   1.30166
   D19       -2.81437   0.00000   0.00012  -0.00004   0.00007  -2.81430
   D20       -0.68692   0.00000   0.00012  -0.00005   0.00007  -0.68684
   D21       -0.06637   0.00000   0.00017  -0.00002   0.00015  -0.06622
   D22        3.08724   0.00000   0.00014  -0.00003   0.00011   3.08735
   D23       -3.12715   0.00000   0.00001   0.00000   0.00001  -3.12714
   D24        0.02646   0.00000  -0.00002  -0.00001  -0.00003   0.02643
   D25       -3.09073   0.00000  -0.00014   0.00004  -0.00010  -3.09083
   D26        0.06237   0.00000  -0.00015   0.00001  -0.00014   0.06223
   D27       -0.02901   0.00000   0.00002   0.00002   0.00004  -0.02897
   D28        3.12410   0.00000   0.00000   0.00000   0.00000   3.12410
   D29        0.00001   0.00000  -0.00001   0.00002   0.00001   0.00002
   D30       -3.13651   0.00000  -0.00002   0.00002   0.00000  -3.13652
   D31        0.01792   0.00000   0.00000  -0.00002  -0.00003   0.01789
   D32       -3.13583   0.00000   0.00001   0.00001   0.00002  -3.13581
   D33       -3.10448   0.00000  -0.00004   0.00001  -0.00004  -3.10452
   D34        0.02292   0.00000  -0.00001   0.00002   0.00001   0.02293
   D35       -0.04058   0.00000   0.00001  -0.00002   0.00000  -0.04059
   D36        3.05225   0.00000   0.00003   0.00001   0.00003   3.05229
   D37        3.11580   0.00000   0.00001   0.00000   0.00000   3.11580
   D38       -0.02955   0.00000   0.00000   0.00000   0.00000  -0.02955
   D39        0.05751   0.00000  -0.00003   0.00004   0.00001   0.05752
   D40       -3.08784   0.00000  -0.00004   0.00004   0.00001  -3.08783
   D41        0.04730   0.00000  -0.00001   0.00001   0.00000   0.04730
   D42       -3.04592   0.00000  -0.00002  -0.00001  -0.00004  -3.04596
   D43        3.10300   0.00000   0.00003  -0.00004  -0.00001   3.10299
   D44        0.00978   0.00000   0.00001  -0.00006  -0.00005   0.00973
   D45        0.18548   0.00000   0.00012  -0.00008   0.00004   0.18552
   D46       -3.00139   0.00000   0.00013  -0.00005   0.00008  -3.00131
   D47        2.56155   0.00000   0.00019  -0.00018   0.00001   2.56157
   D48       -0.62531   0.00000   0.00020  -0.00016   0.00005  -0.62526
   D49        1.24576   0.00000  -0.00017   0.00012  -0.00005   1.24571
   D50       -0.90000   0.00000  -0.00016   0.00012  -0.00004  -0.90005
   D51       -3.01315   0.00000  -0.00019   0.00009  -0.00010  -3.01325
   D52       -1.71580   0.00000   0.00002  -0.00001   0.00002  -1.71579
   D53       -2.98245   0.00000  -0.00015   0.00012  -0.00003  -2.98247
   D54        1.15497   0.00000  -0.00014   0.00012  -0.00001   1.15496
   D55       -0.95817   0.00000  -0.00016   0.00010  -0.00007  -0.95824
   D56        0.33917   0.00000   0.00005   0.00000   0.00005   0.33922
   D57       -0.85334   0.00000  -0.00014   0.00014   0.00000  -0.85334
   D58       -2.99911   0.00000  -0.00013   0.00014   0.00001  -2.99909
   D59        1.17093   0.00000  -0.00016   0.00012  -0.00004   1.17090
   D60        2.46828   0.00000   0.00006   0.00002   0.00008   2.46836
   D61       -2.92679   0.00000  -0.00012   0.00003  -0.00009  -2.92688
   D62        1.56441   0.00000   0.00004  -0.00003   0.00001   1.56441
   D63        1.25897   0.00000  -0.00012   0.00002  -0.00010   1.25887
   D64       -0.84092   0.00000  -0.00010   0.00002  -0.00007  -0.84099
   D65        1.33094   0.00000  -0.00011   0.00003  -0.00009   1.33085
   D66       -0.46106   0.00000   0.00004  -0.00003   0.00001  -0.46104
   D67       -0.76649   0.00000  -0.00012   0.00002  -0.00010  -0.76658
   D68       -2.86638   0.00000  -0.00009   0.00003  -0.00007  -2.86645
   D69       -0.79563   0.00000  -0.00011   0.00001  -0.00010  -0.79573
   D70       -2.58762   0.00000   0.00005  -0.00005   0.00000  -2.58762
   D71       -2.89305   0.00000  -0.00011   0.00000  -0.00011  -2.89316
   D72        1.29024   0.00000  -0.00008   0.00000  -0.00008   1.29016
   D73       -0.01736   0.00000   0.00002   0.00000   0.00002  -0.01735
   D74        3.11981   0.00000   0.00003   0.00000   0.00003   3.11984
   D75        3.13571   0.00000  -0.00001  -0.00001  -0.00002   3.13569
   D76       -0.01030   0.00000   0.00000  -0.00001  -0.00001  -0.01031
   D77        0.00252   0.00000   0.00001   0.00000   0.00001   0.00254
   D78       -3.13481   0.00000   0.00002   0.00000   0.00002  -3.13479
   D79       -3.13364   0.00000   0.00000   0.00001   0.00000  -3.13363
   D80        0.01222   0.00000   0.00000   0.00001   0.00001   0.01223
   D81       -2.70643   0.00000   0.00008   0.00001   0.00008  -2.70634
   D82       -0.54919   0.00000   0.00005  -0.00002   0.00003  -0.54916
   D83        1.54782   0.00000   0.00006   0.00001   0.00007   1.54788
   D84        0.14404   0.00000  -0.00010   0.00004  -0.00006   0.14398
   D85       -1.13173   0.00000  -0.00048   0.00048  -0.00001  -1.13173
   D86       -0.46737   0.00000  -0.00007   0.00001  -0.00005  -0.46743
   D87       -2.79400   0.00000  -0.00023   0.00010  -0.00013  -2.79413
   D88        1.52747   0.00000  -0.00020   0.00008  -0.00012   1.52735
   D89       -0.97177   0.00000  -0.00020   0.00011  -0.00009  -0.97186
   D90        0.69257   0.00000  -0.00009   0.00007  -0.00002   0.69255
   D91       -2.77264   0.00000  -0.00026   0.00012  -0.00014  -2.77277
   D92        1.98227   0.00000  -0.00016   0.00006  -0.00010   1.98217
   D93       -1.65018   0.00000   0.00004  -0.00002   0.00002  -1.65015
   D94        0.40807   0.00000   0.00005  -0.00002   0.00003   0.40810
   D95        0.14427   0.00000  -0.00009   0.00004  -0.00006   0.14421
   D96        2.51932   0.00000   0.00004  -0.00003   0.00001   2.51933
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000824     0.001800     YES
 RMS     Displacement     0.000175     0.001200     YES
 Predicted change in Energy=-2.920608D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,10)                 1.4315         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.4226         -DE/DX =    0.0                 !
 ! R3    R(2,14)                 1.4094         -DE/DX =    0.0                 !
 ! R4    R(2,28)                 0.9659         -DE/DX =    0.0                 !
 ! R5    R(3,15)                 1.4172         -DE/DX =    0.0                 !
 ! R6    R(3,29)                 0.9644         -DE/DX =    0.0                 !
 ! R7    R(4,17)                 1.2386         -DE/DX =    0.0                 !
 ! R8    R(5,11)                 1.4366         -DE/DX =    0.0                 !
 ! R9    R(5,12)                 1.4017         -DE/DX =    0.0                 !
 ! R10   R(5,16)                 1.4213         -DE/DX =    0.0                 !
 ! R11   R(6,13)                 1.3981         -DE/DX =    0.0                 !
 ! R12   R(6,16)                 1.3427         -DE/DX =    0.0                 !
 ! R13   R(7,12)                 1.3819         -DE/DX =    0.0                 !
 ! R14   R(7,18)                 1.3569         -DE/DX =    0.0                 !
 ! R15   R(8,17)                 1.4234         -DE/DX =    0.0                 !
 ! R16   R(8,18)                 1.4082         -DE/DX =    0.0                 !
 ! R17   R(8,27)                 0.9971         -DE/DX =    0.0                 !
 ! R18   R(9,18)                 1.4124         -DE/DX =    0.0                 !
 ! R19   R(9,30)                 0.9978         -DE/DX =    0.0                 !
 ! R20   R(9,31)                 0.9957         -DE/DX =    0.0                 !
 ! R21   R(10,14)                1.5321         -DE/DX =    0.0                 !
 ! R22   R(10,15)                1.5322         -DE/DX =    0.0                 !
 ! R23   R(10,19)                1.1234         -DE/DX =    0.0                 !
 ! R24   R(11,20)                1.1266         -DE/DX =    0.0                 !
 ! R25   R(11,21)                1.131          -DE/DX =    0.0                 !
 ! R26   R(12,13)                1.44           -DE/DX =    0.0                 !
 ! R27   R(13,17)                1.4482         -DE/DX =    0.0                 !
 ! R28   R(14,22)                1.1222         -DE/DX =    0.0                 !
 ! R29   R(14,23)                1.1232         -DE/DX =    0.0                 !
 ! R30   R(14,24)                2.6559         -DE/DX =    0.0                 !
 ! R31   R(15,22)                2.8228         -DE/DX =    0.0                 !
 ! R32   R(15,24)                1.1222         -DE/DX =    0.0                 !
 ! R33   R(15,25)                1.123          -DE/DX =    0.0                 !
 ! R34   R(16,26)                1.0956         -DE/DX =    0.0                 !
 ! A1    A(10,1,11)            115.4011         -DE/DX =    0.0                 !
 ! A2    A(14,2,28)            107.1097         -DE/DX =    0.0                 !
 ! A3    A(15,3,29)            106.4932         -DE/DX =    0.0                 !
 ! A4    A(11,5,12)            127.5873         -DE/DX =    0.0                 !
 ! A5    A(11,5,16)            126.6958         -DE/DX =    0.0                 !
 ! A6    A(12,5,16)            105.5386         -DE/DX =    0.0                 !
 ! A7    A(13,6,16)            104.9526         -DE/DX =    0.0                 !
 ! A8    A(12,7,18)            114.3465         -DE/DX =    0.0                 !
 ! A9    A(17,8,18)            122.8325         -DE/DX =    0.0                 !
 ! A10   A(17,8,27)            116.8905         -DE/DX =    0.0                 !
 ! A11   A(18,8,27)            120.1047         -DE/DX =    0.0                 !
 ! A12   A(18,9,30)            114.7632         -DE/DX =    0.0                 !
 ! A13   A(18,9,31)            115.6429         -DE/DX =    0.0                 !
 ! A14   A(30,9,31)            114.1402         -DE/DX =    0.0                 !
 ! A15   A(1,10,14)            106.032          -DE/DX =    0.0                 !
 ! A16   A(1,10,15)            108.7689         -DE/DX =    0.0                 !
 ! A17   A(1,10,19)            111.1537         -DE/DX =    0.0                 !
 ! A18   A(14,10,15)           110.5797         -DE/DX =    0.0                 !
 ! A19   A(14,10,19)           109.9894         -DE/DX =    0.0                 !
 ! A20   A(15,10,19)           110.2372         -DE/DX =    0.0                 !
 ! A21   A(1,11,5)             113.2377         -DE/DX =    0.0                 !
 ! A22   A(1,11,20)            111.0527         -DE/DX =    0.0                 !
 ! A23   A(1,11,21)            103.2486         -DE/DX =    0.0                 !
 ! A24   A(5,11,20)            109.0362         -DE/DX =    0.0                 !
 ! A25   A(5,11,21)            108.3965         -DE/DX =    0.0                 !
 ! A26   A(20,11,21)           111.7771         -DE/DX =    0.0                 !
 ! A27   A(5,12,7)             128.8446         -DE/DX =    0.0                 !
 ! A28   A(5,12,13)            105.7646         -DE/DX =    0.0                 !
 ! A29   A(7,12,13)            125.387          -DE/DX =    0.0                 !
 ! A30   A(6,13,12)            110.422          -DE/DX =    0.0                 !
 ! A31   A(6,13,17)            130.4501         -DE/DX =    0.0                 !
 ! A32   A(12,13,17)           119.1274         -DE/DX =    0.0                 !
 ! A33   A(2,14,10)            111.5936         -DE/DX =    0.0                 !
 ! A34   A(2,14,22)            110.4718         -DE/DX =    0.0                 !
 ! A35   A(2,14,23)            105.4491         -DE/DX =    0.0                 !
 ! A36   A(2,14,24)            164.3335         -DE/DX =    0.0                 !
 ! A37   A(10,14,22)           109.9483         -DE/DX =    0.0                 !
 ! A38   A(10,14,23)           108.8755         -DE/DX =    0.0                 !
 ! A39   A(10,14,24)            55.6335         -DE/DX =    0.0                 !
 ! A40   A(22,14,23)           110.4088         -DE/DX =    0.0                 !
 ! A41   A(22,14,24)            70.1755         -DE/DX =    0.0                 !
 ! A42   A(23,14,24)            88.3778         -DE/DX =    0.0                 !
 ! A43   A(3,15,10)            106.7954         -DE/DX =    0.0                 !
 ! A44   A(3,15,22)            110.262          -DE/DX =    0.0                 !
 ! A45   A(3,15,24)            110.4909         -DE/DX =    0.0                 !
 ! A46   A(3,15,25)            110.1215         -DE/DX =    0.0                 !
 ! A47   A(10,15,22)            50.2119         -DE/DX =    0.0                 !
 ! A48   A(10,15,24)           110.4291         -DE/DX =    0.0                 !
 ! A49   A(10,15,25)           110.0402         -DE/DX =    0.0                 !
 ! A50   A(22,15,24)            62.3942         -DE/DX =    0.0                 !
 ! A51   A(22,15,25)           138.9559         -DE/DX =    0.0                 !
 ! A52   A(24,15,25)           108.9507         -DE/DX =    0.0                 !
 ! A53   A(5,16,6)             113.2958         -DE/DX =    0.0                 !
 ! A54   A(5,16,26)            120.9818         -DE/DX =    0.0                 !
 ! A55   A(6,16,26)            125.7187         -DE/DX =    0.0                 !
 ! A56   A(4,17,8)             117.514          -DE/DX =    0.0                 !
 ! A57   A(4,17,13)            128.6504         -DE/DX =    0.0                 !
 ! A58   A(8,17,13)            113.8352         -DE/DX =    0.0                 !
 ! A59   A(7,18,8)             124.4227         -DE/DX =    0.0                 !
 ! A60   A(7,18,9)             118.1884         -DE/DX =    0.0                 !
 ! A61   A(8,18,9)             117.3331         -DE/DX =    0.0                 !
 ! A62   A(14,22,15)            62.9425         -DE/DX =    0.0                 !
 ! A63   A(14,24,15)            70.7248         -DE/DX =    0.0                 !
 ! D1    D(11,1,10,14)        -154.0216         -DE/DX =    0.0                 !
 ! D2    D(11,1,10,15)          87.0364         -DE/DX =    0.0                 !
 ! D3    D(11,1,10,19)         -34.5122         -DE/DX =    0.0                 !
 ! D4    D(10,1,11,5)           84.3163         -DE/DX =    0.0                 !
 ! D5    D(10,1,11,20)         -38.7512         -DE/DX =    0.0                 !
 ! D6    D(10,1,11,21)        -158.687          -DE/DX =    0.0                 !
 ! D7    D(28,2,14,10)         -59.0486         -DE/DX =    0.0                 !
 ! D8    D(28,2,14,22)          63.5956         -DE/DX =    0.0                 !
 ! D9    D(28,2,14,23)        -177.1063         -DE/DX =    0.0                 !
 ! D10   D(28,2,14,24)         -25.8638         -DE/DX =    0.0                 !
 ! D11   D(29,3,15,10)        -177.2967         -DE/DX =    0.0                 !
 ! D12   D(29,3,15,22)        -124.2479         -DE/DX =    0.0                 !
 ! D13   D(29,3,15,24)         -57.1627         -DE/DX =    0.0                 !
 ! D14   D(29,3,15,25)          63.2445         -DE/DX =    0.0                 !
 ! D15   D(12,5,11,1)          -99.8592         -DE/DX =    0.0                 !
 ! D16   D(12,5,11,20)          24.3148         -DE/DX =    0.0                 !
 ! D17   D(12,5,11,21)         146.209          -DE/DX =    0.0                 !
 ! D18   D(16,5,11,1)           74.5743         -DE/DX =    0.0                 !
 ! D19   D(16,5,11,20)        -161.2516         -DE/DX =    0.0                 !
 ! D20   D(16,5,11,21)         -39.3575         -DE/DX =    0.0                 !
 ! D21   D(11,5,12,7)           -3.8028         -DE/DX =    0.0                 !
 ! D22   D(11,5,12,13)         176.8858         -DE/DX =    0.0                 !
 ! D23   D(16,5,12,7)         -179.1725         -DE/DX =    0.0                 !
 ! D24   D(16,5,12,13)           1.5161         -DE/DX =    0.0                 !
 ! D25   D(11,5,16,6)         -177.0859         -DE/DX =    0.0                 !
 ! D26   D(11,5,16,26)           3.5737         -DE/DX =    0.0                 !
 ! D27   D(12,5,16,6)           -1.6619         -DE/DX =    0.0                 !
 ! D28   D(12,5,16,26)         178.9977         -DE/DX =    0.0                 !
 ! D29   D(16,6,13,12)           0.0008         -DE/DX =    0.0                 !
 ! D30   D(16,6,13,17)        -179.709          -DE/DX =    0.0                 !
 ! D31   D(13,6,16,5)            1.0268         -DE/DX =    0.0                 !
 ! D32   D(13,6,16,26)        -179.6697         -DE/DX =    0.0                 !
 ! D33   D(18,7,12,5)         -177.8737         -DE/DX =    0.0                 !
 ! D34   D(18,7,12,13)           1.3134         -DE/DX =    0.0                 !
 ! D35   D(12,7,18,8)           -2.3251         -DE/DX =    0.0                 !
 ! D36   D(12,7,18,9)          174.8813         -DE/DX =    0.0                 !
 ! D37   D(18,8,17,4)          178.522          -DE/DX =    0.0                 !
 ! D38   D(18,8,17,13)          -1.693          -DE/DX =    0.0                 !
 ! D39   D(27,8,17,4)            3.2951         -DE/DX =    0.0                 !
 ! D40   D(27,8,17,13)        -176.92           -DE/DX =    0.0                 !
 ! D41   D(17,8,18,7)            2.7098         -DE/DX =    0.0                 !
 ! D42   D(17,8,18,9)         -174.5185         -DE/DX =    0.0                 !
 ! D43   D(27,8,18,7)          177.7888         -DE/DX =    0.0                 !
 ! D44   D(27,8,18,9)            0.5604         -DE/DX =    0.0                 !
 ! D45   D(30,9,18,7)           10.627          -DE/DX =    0.0                 !
 ! D46   D(30,9,18,8)         -171.9668         -DE/DX =    0.0                 !
 ! D47   D(31,9,18,7)          146.7663         -DE/DX =    0.0                 !
 ! D48   D(31,9,18,8)          -35.8276         -DE/DX =    0.0                 !
 ! D49   D(1,10,14,2)           71.3769         -DE/DX =    0.0                 !
 ! D50   D(1,10,14,22)         -51.5665         -DE/DX =    0.0                 !
 ! D51   D(1,10,14,23)        -172.6408         -DE/DX =    0.0                 !
 ! D52   D(1,10,14,24)         -98.3082         -DE/DX =    0.0                 !
 ! D53   D(15,10,14,2)        -170.8816         -DE/DX =    0.0                 !
 ! D54   D(15,10,14,22)         66.1751         -DE/DX =    0.0                 !
 ! D55   D(15,10,14,23)        -54.8993         -DE/DX =    0.0                 !
 ! D56   D(15,10,14,24)         19.4333         -DE/DX =    0.0                 !
 ! D57   D(19,10,14,2)         -48.8928         -DE/DX =    0.0                 !
 ! D58   D(19,10,14,22)       -171.8361         -DE/DX =    0.0                 !
 ! D59   D(19,10,14,23)         67.0895         -DE/DX =    0.0                 !
 ! D60   D(19,10,14,24)        141.4221         -DE/DX =    0.0                 !
 ! D61   D(1,10,15,3)         -167.6925         -DE/DX =    0.0                 !
 ! D62   D(1,10,15,22)          89.6339         -DE/DX =    0.0                 !
 ! D63   D(1,10,15,24)          72.1339         -DE/DX =    0.0                 !
 ! D64   D(1,10,15,25)         -48.1811         -DE/DX =    0.0                 !
 ! D65   D(14,10,15,3)          76.2571         -DE/DX =    0.0                 !
 ! D66   D(14,10,15,22)        -26.4165         -DE/DX =    0.0                 !
 ! D67   D(14,10,15,24)        -43.9165         -DE/DX =    0.0                 !
 ! D68   D(14,10,15,25)       -164.2315         -DE/DX =    0.0                 !
 ! D69   D(19,10,15,3)         -45.586          -DE/DX =    0.0                 !
 ! D70   D(19,10,15,22)       -148.2596         -DE/DX =    0.0                 !
 ! D71   D(19,10,15,24)       -165.7596         -DE/DX =    0.0                 !
 ! D72   D(19,10,15,25)         73.9254         -DE/DX =    0.0                 !
 ! D73   D(5,12,13,6)           -0.9949         -DE/DX =    0.0                 !
 ! D74   D(5,12,13,17)         178.7522         -DE/DX =    0.0                 !
 ! D75   D(7,12,13,6)          179.663          -DE/DX =    0.0                 !
 ! D76   D(7,12,13,17)          -0.5899         -DE/DX =    0.0                 !
 ! D77   D(6,13,17,4)            0.1445         -DE/DX =    0.0                 !
 ! D78   D(6,13,17,8)         -179.6113         -DE/DX =    0.0                 !
 ! D79   D(12,13,17,4)        -179.5441         -DE/DX =    0.0                 !
 ! D80   D(12,13,17,8)           0.7001         -DE/DX =    0.0                 !
 ! D81   D(2,14,22,15)        -155.0668         -DE/DX =    0.0                 !
 ! D82   D(10,14,22,15)        -31.4661         -DE/DX =    0.0                 !
 ! D83   D(23,14,22,15)         88.6833         -DE/DX =    0.0                 !
 ! D84   D(24,14,22,15)          8.2527         -DE/DX =    0.0                 !
 ! D85   D(2,14,24,15)         -64.8432         -DE/DX =    0.0                 !
 ! D86   D(10,14,24,15)        -26.7785         -DE/DX =    0.0                 !
 ! D87   D(22,14,24,15)       -160.0843         -DE/DX =    0.0                 !
 ! D88   D(23,14,24,15)         87.5174         -DE/DX =    0.0                 !
 ! D89   D(3,15,22,14)         -55.6782         -DE/DX =    0.0                 !
 ! D90   D(10,15,22,14)         39.6813         -DE/DX =    0.0                 !
 ! D91   D(24,15,22,14)       -158.8604         -DE/DX =    0.0                 !
 ! D92   D(25,15,22,14)        113.5756         -DE/DX =    0.0                 !
 ! D93   D(3,15,24,14)         -94.5481         -DE/DX =    0.0                 !
 ! D94   D(10,15,24,14)         23.3805         -DE/DX =    0.0                 !
 ! D95   D(22,15,24,14)          8.2658         -DE/DX =    0.0                 !
 ! D96   D(25,15,24,14)        144.3466         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0        2.397209    1.351432    0.271629
      2          8           0        2.558535   -0.404429    2.580972
      3          8           0        3.983056   -1.545638   -1.189206
      4          8           0       -4.000158   -0.613842    1.381357
      5          7           0        0.020175    1.401558    0.053881
      6          7           0       -1.765323    1.574507    1.507889
      7          7           0       -0.636479   -0.730048   -1.098925
      8          7           0       -2.760808   -1.601457   -0.255011
      9          7           0       -1.612087   -2.656087   -2.091506
     10          6           0        2.818409   -0.014381    0.192796
     11          6           0        1.289235    1.696798   -0.551139
     12          6           0       -0.804369    0.293793   -0.186165
     13          6           0       -1.915611    0.429630    0.719569
     14          6           0        3.495688   -0.326241    1.531250
     15          6           0        3.815773   -0.156863   -0.961609
     16          6           0       -0.608010    2.123128    1.104915
     17          6           0       -2.970934   -0.561841    0.694253
     18          6           0       -1.645709   -1.636855   -1.114256
     19          1           0        1.942598   -0.700333    0.036552
     20          1           0        1.349652    1.178710   -1.549745
     21          1           0        1.382950    2.819186   -0.654381
     22          1           0        4.273760    0.450388    1.756766
     23          1           0        3.964773   -1.345091    1.472440
     24          1           0        4.796350    0.318093   -0.692939
     25          1           0        3.410548    0.339700   -1.883784
     26          1           0       -0.159951    3.038575    1.506868
     27          1           0       -3.482746   -2.283399   -0.344187
     28          1           0        2.106711    0.448274    2.622645
     29          1           0        4.643488   -1.631172   -1.886802
     30          1           0       -0.753159   -2.724469   -2.594719
     31          1           0       -1.991465   -3.533326   -1.812406
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  O    0.000000
     2  O    2.905536   0.000000
     3  O    3.611366   4.188778   0.000000
     4  O    6.783811   6.670786   8.438468   0.000000
     5  N    2.387512   4.011365   5.092706   4.689041   0.000000
     6  N    4.347962   4.874776   7.074849   3.130394   2.309124
     7  N    3.926097   4.884239   4.691849   4.180866   2.510758
     8  N    5.966744   6.145818   6.808490   2.277953   4.104556
     9  N    6.141585   6.655532   5.775195   4.683420   4.871494
    10  C    1.431457   2.433733   2.368772   6.947293   3.139155
    11  C    1.422614   3.979497   4.263472   6.086975   1.436568
    12  C    3.402686   4.410633   5.225805   3.673417   1.401656
    13  C    4.432920   4.917159   6.506871   2.423248   2.266066
    14  C    2.368098   1.409356   3.020818   7.502859   4.152962
    15  C    2.410011   3.767203   1.417208   8.172338   4.226874
    16  C    3.212666   4.312110   6.308781   4.367390   1.421250
    17  C    5.714559   5.844614   7.271400   1.238594   3.634797
    18  C    5.214951   5.731426   5.630003   3.580233   3.656729
    19  H    2.114632   2.634580   2.525964   6.093630   2.848500
    20  H    2.108224   4.585908   3.806163   6.358071   2.094943
    21  H    2.010104   4.716058   5.108647   6.701325   2.090085
    22  H    2.557138   2.086151   3.570347   8.350523   4.679479
    23  H    3.342221   2.022670   2.669253   7.998947   5.011611
    24  H    2.784611   4.030924   2.093136   9.085690   4.954138
    25  H    2.587714   4.605833   2.089187   8.154075   4.046816
    26  H    3.303231   4.516430   6.741538   5.301235   2.196233
    27  H    6.940107   6.970233   7.549606   2.456143   5.099786
    28  H    2.535224   0.965911   4.693247   6.321608   3.443970
    29  H    4.312832   5.080642   0.964430   9.296689   5.859925
    30  H    5.895230   6.567928   5.079060   5.550399   4.963591
    31  H    6.889450   7.056505   6.327257   4.770572   5.646486
                    6          7          8          9         10
     6  N    0.000000
     7  N    3.657970   0.000000
     8  N    3.766371   2.446286   0.000000
     9  N    5.556712   2.376269   2.409257   0.000000
    10  C    5.026393   3.757257   5.817818   5.641449   0.000000
    11  C    3.685766   3.146112   5.231541   5.453256   2.412456
    12  C    2.330983   1.381871   2.724769   3.603404   3.655558
    13  C    1.398134   2.507579   2.406133   4.185202   4.783887
    14  C    5.593892   4.914844   6.630283   6.681461   1.532130
    15  C    6.343871   4.491097   6.770344   6.081485   1.532217
    16  C    1.342664   3.605321   4.511815   5.836624   4.140200
    17  C    2.584470   2.948468   1.423396   3.740693   5.836752
    18  C    4.147625   1.356864   1.408190   1.412438   4.926374
    19  H    4.592211   2.818125   4.797818   4.581418   1.123383
    20  H    4.382790   2.791292   5.128503   4.875559   2.572385
    21  H    4.016996   4.107648   6.072257   6.404232   3.287454
    22  H    6.147854   5.801625   7.598846   7.687820   2.186334
    23  H    6.431120   5.306762   6.948615   6.746984   2.173115
    24  H    7.034044   5.547888   7.809423   7.202070   2.192559
    25  H    6.310138   4.258966   6.671328   5.851901   2.188193
    26  H    2.172721   4.606491   5.603443   6.891021   4.462953
    27  H    4.611200   3.329228   0.997091   2.586771   6.718731
    28  H    4.183745   4.771123   6.014569   6.759418   2.573855
    29  H    7.929259   5.413947   7.582033   6.342284   3.204630
    30  H    6.028023   2.495742   3.281165   0.997826   5.279292
    31  H    6.096348   3.194277   2.597978   0.995677   6.287981
                   11         12         13         14         15
    11  C    0.000000
    12  C    2.546528   0.000000
    13  C    3.673070   1.440022   0.000000
    14  C    3.646569   4.671665   5.523796   0.000000
    15  C    3.160370   4.706391   6.001591   2.519026   0.000000
    16  C    2.554175   2.247646   2.173994   4.798073   5.388761
    17  C    4.980110   2.490232   1.448228   6.524821   6.997520
    18  C    4.477079   2.301436   2.775990   5.928776   5.660518
    19  H    2.553135   2.929797   4.077879   2.187729   2.190998
    20  H    1.126622   2.698561   4.046337   4.045106   2.865557
    21  H    1.131016   3.373603   4.298630   4.374284   3.856149
    22  H    3.973330   5.439384   6.275709   1.122232   2.822777
    23  H    4.528407   5.308637   6.188325   1.123190   2.712689
    24  H    3.771047   5.623652   6.859886   2.655919   1.122184
    25  H    2.849145   4.544176   5.929039   3.480400   1.123027
    26  H    2.852350   3.288688   3.241725   4.968529   5.666621
    27  H    6.217442   3.720294   3.308778   7.486406   7.627040
    28  H    3.507133   4.048168   4.449845   1.928801   4.016711
    29  H    4.910233   6.023022   7.352676   3.834497   1.927350
    30  H    5.281590   3.861821   4.720608   6.389666   5.489517
    31  H    6.301427   4.324430   4.703368   7.181524   6.771143
                   16         17         18         19         20
    16  C    0.000000
    17  C    3.600155   0.000000
    18  C    4.487651   2.486480   0.000000
    19  H    3.952079   4.959289   3.882960   0.000000
    20  H    3.430974   5.170349   4.133914   2.529570   0.000000
    21  H    2.746551   5.675074   5.407454   3.630097   1.869209
    22  H    5.201408   7.391829   6.902135   3.117309   4.473687
    23  H    5.750997   7.023040   6.184952   2.562554   4.726736
    24  H    5.974742   7.939099   6.745329   3.116609   3.654382
    25  H    5.316178   6.941352   5.483126   2.631394   2.250070
    26  H    1.095612   4.639501   5.562141   4.534531   3.883411
    27  H    5.457241   2.074625   2.094213   5.664398   6.065611
    28  H    3.532470   5.524627   5.691471   2.834450   4.302965
    29  H    7.115010   8.110779   6.336470   3.443916   4.342626
    30  H    6.099801   4.518055   2.042381   4.276426   4.555063
    31  H    6.513078   4.009043   2.050259   5.188578   5.782330
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.447653   0.000000
    23  H    5.341384   1.843926   0.000000
    24  H    4.231814   2.508317   2.854220   0.000000
    25  H    3.430807   3.743126   3.796041   1.827301   0.000000
    26  H    2.664521   5.139937   6.019224   6.066720   5.615061
    27  H    7.057448   8.488285   7.723088   8.685207   7.534487
    28  H    4.109009   2.333636   2.826929   4.271324   4.692514
    29  H    5.652933   4.212502   3.439041   2.290919   2.324755
    30  H    6.249799   7.367840   6.379918   6.608404   5.218335
    31  H    7.285746   8.237840   7.145303   7.884229   6.647343
                   26         27         28         29         30
    26  H    0.000000
    27  H    6.541466   0.000000
    28  H    3.618338   6.892470   0.000000
    29  H    7.509764   8.297031   5.576239   0.000000
    30  H    7.098422   3.565120   6.742851   5.551598   0.000000
    31  H    7.586957   2.437602   7.233108   6.902631   1.673219
                   31
    31  H    0.000000
 Stoichiometry    C9H13N5O4
 Framework group  C1[X(C9H13N5O4)]
 Deg. of freedom    87
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -2.278004   -1.055551   -0.683676
      2          8           0       -2.250634   -1.207663    2.217746
      3          8           0       -3.565070    2.206755    0.178171
      4          8           0        4.290677   -0.766755    0.986393
      5          7           0        0.080661   -1.131858   -1.045743
      6          7           0        1.844517   -2.339342   -0.172332
      7          7           0        0.947318    1.181407   -0.596723
      8          7           0        3.152636    1.135320    0.460993
      9          7           0        2.110856    3.210978   -0.179985
     10          6           0       -2.557802    0.062853    0.164824
     11          6           0       -1.214140   -0.868147   -1.609368
     12          6           0        1.013136   -0.198678   -0.572135
     13          6           0        2.108032   -0.972080   -0.046097
     14          6           0       -3.194743   -0.516419    1.432172
     15          6           0       -3.539656    0.993751   -0.554260
     16          6           0        0.635746   -2.407030   -0.752881
     17          6           0        3.258994   -0.283552    0.500326
     18          6           0        2.043818    1.802752   -0.094034
     19          1           0       -1.617098    0.618069    0.427119
     20          1           0       -1.225018    0.175956   -2.032460
     21          1           0       -1.422374   -1.645224   -2.404345
     22          1           0       -4.047224   -1.192623    1.157526
     23          1           0       -3.557535    0.329560    2.075800
     24          1           0       -4.562613    0.533608   -0.587798
     25          1           0       -3.190670    1.183909   -1.604611
     26          1           0        0.098024   -3.327649   -1.005235
     27          1           0        3.940110    1.655668    0.782418
     28          1           0       -1.888107   -1.915267    1.669244
     29          1           0       -4.215884    2.773213   -0.252749
     30          1           0        1.261550    3.653518   -0.460156
     31          1           0        2.578868    3.666739    0.571426
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.6069119      0.2694580      0.2235485

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.54296  -1.48723  -1.45750  -1.40230  -1.39968
 Alpha  occ. eigenvalues --   -1.38290  -1.27154  -1.26041  -1.23372  -1.15645
 Alpha  occ. eigenvalues --   -1.06926  -1.00465  -0.96719  -0.90647  -0.88086
 Alpha  occ. eigenvalues --   -0.84032  -0.79292  -0.73383  -0.71854  -0.70721
 Alpha  occ. eigenvalues --   -0.68877  -0.67966  -0.65236  -0.64863  -0.62556
 Alpha  occ. eigenvalues --   -0.62007  -0.60532  -0.59851  -0.58792  -0.57600
 Alpha  occ. eigenvalues --   -0.57241  -0.54876  -0.54405  -0.53486  -0.52117
 Alpha  occ. eigenvalues --   -0.51624  -0.49928  -0.47867  -0.46944  -0.45435
 Alpha  occ. eigenvalues --   -0.42842  -0.42387  -0.42261  -0.41671  -0.41344
 Alpha  occ. eigenvalues --   -0.40553  -0.40425  -0.39050  -0.31939
 Alpha virt. eigenvalues --   -0.01450   0.02238   0.02653   0.04161   0.04850
 Alpha virt. eigenvalues --    0.07629   0.07914   0.09236   0.10782   0.11062
 Alpha virt. eigenvalues --    0.11348   0.11827   0.12171   0.12767   0.13102
 Alpha virt. eigenvalues --    0.13370   0.13651   0.13990   0.13992   0.14925
 Alpha virt. eigenvalues --    0.15186   0.15607   0.16069   0.16406   0.17000
 Alpha virt. eigenvalues --    0.17600   0.18693   0.19114   0.19812   0.20291
 Alpha virt. eigenvalues --    0.21129   0.21312   0.23124   0.23237   0.23787
 Alpha virt. eigenvalues --    0.25197
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  O    6.291362   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   6.318590   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   6.324950   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   6.319301   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   5.195398   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   5.055091
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
              7          8          9         10         11         12
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    5.254887   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   5.348127   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   5.330144   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   4.022981   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   3.888492   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.933353
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             13         14         15         16         17         18
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    4.239273   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   4.015789   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   4.040513   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   4.085801   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   3.601193   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   3.757938
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             19         20         21         22         23         24
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.869415   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.878288   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.872406   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.925566   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.874128   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.925145
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             25         26         27         28         29         30
     1  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    12  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    14  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.934512   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.793834   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.751000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.792210   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.794993   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.772472
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
             31
     1  O    0.000000
     2  O    0.000000
     3  O    0.000000
     4  O    0.000000
     5  N    0.000000
     6  N    0.000000
     7  N    0.000000
     8  N    0.000000
     9  N    0.000000
    10  C    0.000000
    11  C    0.000000
    12  C    0.000000
    13  C    0.000000
    14  C    0.000000
    15  C    0.000000
    16  C    0.000000
    17  C    0.000000
    18  C    0.000000
    19  H    0.000000
    20  H    0.000000
    21  H    0.000000
    22  H    0.000000
    23  H    0.000000
    24  H    0.000000
    25  H    0.000000
    26  H    0.000000
    27  H    0.000000
    28  H    0.000000
    29  H    0.000000
    30  H    0.000000
    31  H    0.792848
 Mulliken atomic charges:
              1
     1  O   -0.291362
     2  O   -0.318590
     3  O   -0.324950
     4  O   -0.319301
     5  N   -0.195398
     6  N   -0.055091
     7  N   -0.254887
     8  N   -0.348127
     9  N   -0.330144
    10  C   -0.022981
    11  C    0.111508
    12  C    0.066647
    13  C   -0.239273
    14  C   -0.015789
    15  C   -0.040513
    16  C   -0.085801
    17  C    0.398807
    18  C    0.242062
    19  H    0.130585
    20  H    0.121712
    21  H    0.127594
    22  H    0.074434
    23  H    0.125872
    24  H    0.074855
    25  H    0.065488
    26  H    0.206166
    27  H    0.249000
    28  H    0.207790
    29  H    0.205007
    30  H    0.227528
    31  H    0.207152
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  O   -0.291362
     2  O   -0.110801
     3  O   -0.119943
     4  O   -0.319301
     5  N   -0.195398
     6  N   -0.055091
     7  N   -0.254887
     8  N   -0.099127
     9  N    0.104536
    10  C    0.107604
    11  C    0.360815
    12  C    0.066647
    13  C   -0.239273
    14  C    0.184516
    15  C    0.099830
    16  C    0.120365
    17  C    0.398807
    18  C    0.242062
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.5866    Y=              5.3030    Z=             -3.3067  Tot=              7.7520
 N-N= 7.980236143549D+02 E-N=-1.292568012145D+03  KE=-2.292419842512D+02
 1|1|UNPC-DESKTOP-79UADGC|FOpt|RAM1|ZDO|C9H13N5O4|ALEJANDRO MORALES|23-
 Feb-2022|0||# opt am1 geom=connectivity||Molecule Name||0,1|O,2.397208
 5908,1.3514318038,0.271628615|O,2.5585349517,-0.4044292829,2.580971801
 3|O,3.9830560701,-1.545637582,-1.1892061995|O,-4.0001579383,-0.6138417
 638,1.3813565446|N,0.0201754482,1.4015580371,0.0538813713|N,-1.7653227
 398,1.574506614,1.5078894984|N,-0.6364791711,-0.7300482055,-1.09892542
 81|N,-2.7608079734,-1.6014566501,-0.2550109455|N,-1.6120872997,-2.6560
 871554,-2.0915057879|C,2.8184091187,-0.0143806742,0.1927962733|C,1.289
 2345884,1.6967975269,-0.551139073|C,-0.8043688568,0.2937930339,-0.1861
 654583|C,-1.9156108741,0.4296297076,0.7195686064|C,3.4956883975,-0.326
 2405779,1.5312503033|C,3.8157733458,-0.1568629544,-0.9616093886|C,-0.6
 08009793,2.1231284158,1.1049153132|C,-2.9709344361,-0.5618414386,0.694
 2532358|C,-1.6457091953,-1.6368549342,-1.114255842|H,1.9425975543,-0.7
 003325975,0.0365517573|H,1.3496518284,1.1787102781,-1.549744713|H,1.38
 29496122,2.8191855719,-0.6543813623|H,4.2737602588,0.4503884074,1.7567
 655076|H,3.9647731066,-1.3450913143,1.4724399643|H,4.7963501683,0.3180
 93057,-0.6929391593|H,3.4105477478,0.3396995517,-1.883784349|H,-0.1599
 507032,3.0385751521,1.5068683301|H,-3.4827456878,-2.2833986161,-0.3441
 870833|H,2.1067105096,0.4482737563,2.6226449895|H,4.6434876031,-1.6311
 717718,-1.8868018875|H,-0.7531594027,-2.7244692754,-2.5947192476|H,-1.
 9914648289,-3.5333261194,-1.8124061866||Version=IA32W-G09RevA.02|State
 =1-A|HF=-0.144065|RMSD=9.117e-009|RMSF=3.260e-006|Dipole=1.8627525,-0.
 5598532,-2.3491112|PG=C01 [X(C9H13N5O4)]||@


 COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP.
 Job cpu time:  0 days  0 hours  0 minutes 50.0 seconds.
 File lengths (MBytes):  RWF=      9 Int=      0 D2E=      0 Chk=      3 Scr=      1
 Normal termination of Gaussian 09 at Wed Feb 23 10:53:50 2022.
